(3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

C18H16ClN3O2S — CID 99974789

IUPAC(3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESO=C(c1sccc1Cl)N1CCn2nc([C@H](O)c3ccccc3)cc2C1
InChIInChI=1S/C18H16ClN3O2S/c19-14-6-9-25-17(14)18(24)21-7-8-22-13(11-21)10-15(20-22)16(23)12-4-2-1-3-5-12/h1-6,9-10,16,23H,7-8,11H2/t16-/m1/s1
InChIKeyAVMODRUNAPIVDF-MRXNPFEDSA-N
MW373.87 g/mol
LogP3.34
Rot. Bonds3

About (3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone

(3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (PubChem CID 99974789) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
PubChem CID99974789
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name(3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
SMILESO=C(c1sccc1Cl)N1CCn2nc([C@H](O)c3ccccc3)cc2C1
InChIInChI=1S/C18H16ClN3O2S/c19-14-6-9-25-17(14)18(24)21-7-8-22-13(11-21)10-15(20-22)16(23)12-4-2-1-3-5-12/h1-6,9-10,16,23H,7-8,11H2/t16-/m1/s1
InChIKeyAVMODRUNAPIVDF-MRXNPFEDSA-N
XLogP3.34
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126445172
3-ethylsulfanyl-1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
CID 90649418
1-[2-[hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 91785151
(S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 99994599
(R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 99978014
(4-chloro-1-methylpyrazol-3-yl)-[2-[(1S)-1-hydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 99998296
(R)-[5-[(2-methyl-3-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 99977570
(3,5-dimethyl-1,2-oxazol-4-yl)-[2-(1-hydroxy-2-phenylethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 90653351
(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one
CID 91794202
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[2-[hydroxy-(2-methylpyrazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 90652558
phenyl-[5-[(E)-3-phenylprop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90650546
[5-[(4-methoxy-2-pyridinyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 91771840

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone (CID 99974789) is (3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is O=C(c1sccc1Cl)N1CCn2nc([C@H](O)c3ccccc3)cc2C1.
What is the InChIKey of (3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
The InChIKey is AVMODRUNAPIVDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c19-14-6-9-25-17(14)18(24)21-7-8-22-13(11-21)10-15(20-22)16(23)12-4-2-1-3-5-12/h1-6,9-10,16,23H,7-8,11H2/t16-/m1/s1.
What are the key properties of (3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone?
(3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone has a molecular weight of 373.87 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-[2-[(R)-hydroxy(phenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone is sourced from PubChem (CID 99974789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).