ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate

C19H16ClFN6O3 — CID 118323856

IUPACethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3nn(Cc4ccc(Cl)cc4F)cc3n2)c1
InChIInChI=1S/C19H16ClFN6O3/c1-3-30-18(28)12-7-22-27(9-12)19-23-15-10-26(25-16(15)17(24-19)29-2)8-11-4-5-13(20)6-14(11)21/h4-7,9-10H,3,8H2,1-2H3
InChIKeyRFDXHWCTXCZKLT-UHFFFAOYSA-N
MW430.83 g/mol
LogP3.04
Rot. Bonds6

About ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate

ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate (PubChem CID 118323856) has the molecular formula C19H16ClFN6O3 and a molecular weight of 430.83 g/mol. Its IUPAC name is ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
PubChem CID118323856
Molecular FormulaC19H16ClFN6O3
Molecular Weight430.83 g/mol
Exact Mass430.10
IUPAC Nameethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)c3nn(Cc4ccc(Cl)cc4F)cc3n2)c1
InChIInChI=1S/C19H16ClFN6O3/c1-3-30-18(28)12-7-22-27(9-12)19-23-15-10-26(25-16(15)17(24-19)29-2)8-11-4-5-13(20)6-14(11)21/h4-7,9-10H,3,8H2,1-2H3
InChIKeyRFDXHWCTXCZKLT-UHFFFAOYSA-N
XLogP3.04
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 1-[2-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 161241534
ethyl 1-[1-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123780809
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
ethyl 1-[1-[2-(4-chlorophenoxy)-2-methylpropyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123965546
ethyl 1-[1-[3-(4-chlorophenoxy)propyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123791537
ethyl 1-[1-[1-(4-fluoro-3-methylphenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123363791
ethyl 1-[1-[(1S)-1-(3,4-dichlorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778122
ethyl 1-[1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123382068
ethyl 1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 159145681
ethyl 1-[7-methoxy-1-[[4-(2-methylphenyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123156177
ethyl 1-[1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123778301
ethyl 1-[1-[(1S)-1-(4-fluorophenyl)ethyl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate;sulfane
CID 158441306

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate (CID 118323856) is ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)c3nn(Cc4ccc(Cl)cc4F)cc3n2)c1.
What is the InChIKey of ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
The InChIKey is RFDXHWCTXCZKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN6O3/c1-3-30-18(28)12-7-22-27(9-12)19-23-15-10-26(25-16(15)17(24-19)29-2)8-11-4-5-13(20)6-14(11)21/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate?
ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate has a molecular weight of 430.83 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-chloro-2-fluorophenyl)methyl]-7-methoxypyrazolo[4,3-d]pyrimidin-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 118323856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).