1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide

C20H22ClN5OS — CID 143890992

IUPAC1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide
SMILESCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccnc(SNC)c1
InChIInChI=1S/C20H22ClN5OS/c1-4-18(14-9-10-23-19(11-14)28-22-3)25-20(27)17-12-24-26(13(17)2)16-7-5-15(21)6-8-16/h5-12,18,22H,4H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeySIVUBOQHSHSUDK-SFHVURJKSA-N
MW415.95 g/mol
LogP4.34
Rot. Bonds7

About 1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide (PubChem CID 143890992) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide
PubChem CID143890992
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide
SMILESCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccnc(SNC)c1
InChIInChI=1S/C20H22ClN5OS/c1-4-18(14-9-10-23-19(11-14)28-22-3)25-20(27)17-12-24-26(13(17)2)16-7-5-15(21)6-8-16/h5-12,18,22H,4H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeySIVUBOQHSHSUDK-SFHVURJKSA-N
XLogP4.34
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide (CID 143890992) is 1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide is CC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccnc(SNC)c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide?
The InChIKey is SIVUBOQHSHSUDK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-4-18(14-9-10-23-19(11-14)28-22-3)25-20(27)17-12-24-26(13(17)2)16-7-5-15(21)6-8-16/h5-12,18,22H,4H2,1-3H3,(H,25,27)/t18-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[(1S)-1-[2-(methylaminosulfanyl)-4-pyridinyl]propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 143890992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).