4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide

C23H21ClN4O2 — CID 171601472

IUPAC4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide
SMILESCc1ccc(C#Cc2cnc(NC(=O)c3c(Cl)cnn3[C@H]3CCOC3)c(C)c2)cc1
InChIInChI=1S/C23H21ClN4O2/c1-15-3-5-17(6-4-15)7-8-18-11-16(2)22(25-12-18)27-23(29)21-20(24)13-26-28(21)19-9-10-30-14-19/h3-6,11-13,19H,9-10,14H2,1-2H3,(H,25,27,29)/t19-/m0/s1
InChIKeyWKYSYDLXMUPUFW-IBGZPJMESA-N
MW420.90 g/mol
LogP4.16
Rot. Bonds3

About 4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide

4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide (PubChem CID 171601472) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide
PubChem CID171601472
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide
SMILESCc1ccc(C#Cc2cnc(NC(=O)c3c(Cl)cnn3[C@H]3CCOC3)c(C)c2)cc1
InChIInChI=1S/C23H21ClN4O2/c1-15-3-5-17(6-4-15)7-8-18-11-16(2)22(25-12-18)27-23(29)21-20(24)13-26-28(21)19-9-10-30-14-19/h3-6,11-13,19H,9-10,14H2,1-2H3,(H,25,27,29)/t19-/m0/s1
InChIKeyWKYSYDLXMUPUFW-IBGZPJMESA-N
XLogP4.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide (CID 171601472) is 4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide is Cc1ccc(C#Cc2cnc(NC(=O)c3c(Cl)cnn3[C@H]3CCOC3)c(C)c2)cc1.
What is the InChIKey of 4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide?
The InChIKey is WKYSYDLXMUPUFW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-15-3-5-17(6-4-15)7-8-18-11-16(2)22(25-12-18)27-23(29)21-20(24)13-26-28(21)19-9-10-30-14-19/h3-6,11-13,19H,9-10,14H2,1-2H3,(H,25,27,29)/t19-/m0/s1.
What are the key properties of 4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide?
4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide has a molecular weight of 420.90 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 171601472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).