ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride

C52H56Cl2F3N9O10S3 — CID 158862502

IUPACethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride
SMILESC.CCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3O)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3OC)nc12.CO.COc1ccc(F)cc1CS.Cl
InChIInChI=1S/C17H16FN3O3S.C16H14FN3O3S.C9H8ClN3O2.C8H9FOS.CH4O.CH4.ClH/c1-3-24-17(22)13-9-19-21-7-6-15(20-16(13)21)25-10-11-8-12(18)4-5-14(11)23-2;1-2-23-16(22)12-8-18-20-6-5-14(19-15(12)20)24-9-10-7-11(17)3-4-13(10)21;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;1-10-8-3-2-7(9)4-6(8)5-11;1-2;;/h4-9H,3,10H2,1-2H3;3-8,21H,2,9H2,1H3;3-5H,2H2,1H3;2-4,11H,5H2,1H3;2H,1H3;1H4;1H
InChIKeySKCIOXGZQPVVOO-UHFFFAOYSA-N
MW1191.17 g/mol
LogP10.88
Rot. Bonds15

About ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride

ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride (PubChem CID 158862502) has the molecular formula C52H56Cl2F3N9O10S3 and a molecular weight of 1191.17 g/mol. Its IUPAC name is ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride.

Molecular Properties

Compound Nameethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride
PubChem CID158862502
Molecular FormulaC52H56Cl2F3N9O10S3
Molecular Weight1191.17 g/mol
Exact Mass1189.26
IUPAC Nameethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride
SMILESC.CCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3O)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3OC)nc12.CO.COc1ccc(F)cc1CS.Cl
InChIInChI=1S/C17H16FN3O3S.C16H14FN3O3S.C9H8ClN3O2.C8H9FOS.CH4O.CH4.ClH/c1-3-24-17(22)13-9-19-21-7-6-15(20-16(13)21)25-10-11-8-12(18)4-5-14(11)23-2;1-2-23-16(22)12-8-18-20-6-5-14(19-15(12)20)24-9-10-7-11(17)3-4-13(10)21;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;1-10-8-3-2-7(9)4-6(8)5-11;1-2;;/h4-9H,3,10H2,1-2H3;3-8,21H,2,9H2,1H3;3-5H,2H2,1H3;2-4,11H,5H2,1H3;2H,1H3;1H4;1H
InChIKeySKCIOXGZQPVVOO-UHFFFAOYSA-N
XLogP10.88
TPSA228.39 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.17
LogP ≤ 510.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride with MolForge

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Related Compounds

5-[(2-ethoxy-5-fluorophenyl)methylsulfanyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146554524
ethyl 5-[(5-fluoro-2-sulfanylphenyl)methyl-methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118265529
ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 129068380
lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide
CID 157257466
2-methylpropyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155324362
ethyl 5-[(5-fluoro-2-methoxy-3-pyridinyl)methyl-propan-2-ylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 118265551
ethyl 5-[2-(2-chloro-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 123667329
ethyl 5-[(2R)-2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664565
ethyl 5-[2-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 121395070
ethyl 5-[[5-fluoro-2-[(2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;fluoromethane
CID 145224721
ethyl 5-[(2R)-2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 86664567
acetylene;ethyl 5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 142589568

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride?
The IUPAC name of ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride (CID 158862502) is ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride.
What is the SMILES notation for ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride?
The canonical SMILES for ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride is C.CCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3O)nc12.CCOC(=O)c1cnn2ccc(SCc3cc(F)ccc3OC)nc12.CO.COc1ccc(F)cc1CS.Cl.
What is the InChIKey of ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride?
The InChIKey is SKCIOXGZQPVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S.C16H14FN3O3S.C9H8ClN3O2.C8H9FOS.CH4O.CH4.ClH/c1-3-24-17(22)13-9-19-21-7-6-15(20-16(13)21)25-10-11-8-12(18)4-5-14(11)23-2;1-2-23-16(22)12-8-18-20-6-5-14(19-15(12)20)24-9-10-7-11(17)3-4-13(10)21;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;1-10-8-3-2-7(9)4-6(8)5-11;1-2;;/h4-9H,3,10H2,1-2H3;3-8,21H,2,9H2,1H3;3-5H,2H2,1H3;2-4,11H,5H2,1H3;2H,1H3;1H4;1H.
What are the key properties of ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride?
ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride has a molecular weight of 1191.17 g/mol, XLogP of 10.88, 15 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-hydroxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;(5-fluoro-2-methoxyphenyl)methanethiol;methane;methanol;hydrochloride is sourced from PubChem (CID 158862502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).