4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile

C19H17N5OS — CID 174065227

IUPAC4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
SMILES[H]/N=[S@](/c1ccc(-n2[nH]c(C)c(-c3ccc(C#N)cc3)c2=O)nc1)C1CC1
InChIInChI=1S/C19H17N5OS/c1-12-18(14-4-2-13(10-20)3-5-14)19(25)24(23-12)17-9-8-16(11-22-17)26(21)15-6-7-15/h2-5,8-9,11,15,21,23H,6-7H2,1H3/t26-/m0/s1
InChIKeyPVXPMNFMWJBPAQ-SANMLTNESA-N
MW363.45 g/mol
LogP3.31
Rot. Bonds4

About 4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile

4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile (PubChem CID 174065227) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
PubChem CID174065227
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile
SMILES[H]/N=[S@](/c1ccc(-n2[nH]c(C)c(-c3ccc(C#N)cc3)c2=O)nc1)C1CC1
InChIInChI=1S/C19H17N5OS/c1-12-18(14-4-2-13(10-20)3-5-14)19(25)24(23-12)17-9-8-16(11-22-17)26(21)15-6-7-15/h2-5,8-9,11,15,21,23H,6-7H2,1H3/t26-/m0/s1
InChIKeyPVXPMNFMWJBPAQ-SANMLTNESA-N
XLogP3.31
TPSA98.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile (CID 174065227) is 4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile is [H]/N=[S@](/c1ccc(-n2[nH]c(C)c(-c3ccc(C#N)cc3)c2=O)nc1)C1CC1.
What is the InChIKey of 4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is PVXPMNFMWJBPAQ-SANMLTNESA-N. The full InChI is InChI=1S/C19H17N5OS/c1-12-18(14-4-2-13(10-20)3-5-14)19(25)24(23-12)17-9-8-16(11-22-17)26(21)15-6-7-15/h2-5,8-9,11,15,21,23H,6-7H2,1H3/t26-/m0/s1.
What are the key properties of 4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile?
4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 363.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(S)-cyclopropylsulfinimidoyl]-2-pyridinyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 174065227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).