1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide

C23H20ClN5O2 — CID 171601512

IUPAC1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCC(=O)N1CC(n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C1
InChIInChI=1S/C23H20ClN5O2/c1-15-10-18(9-8-17-6-4-3-5-7-17)11-25-22(15)27-23(31)21-20(24)12-26-29(21)19-13-28(14-19)16(2)30/h3-7,10-12,19H,13-14H2,1-2H3,(H,25,27,31)
InChIKeyZQAVDTOZGCMCGE-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.30
Rot. Bonds3

About 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide

1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (PubChem CID 171601512) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
PubChem CID171601512
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
SMILESCC(=O)N1CC(n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C1
InChIInChI=1S/C23H20ClN5O2/c1-15-10-18(9-8-17-6-4-3-5-7-17)11-25-22(15)27-23(31)21-20(24)12-26-29(21)19-13-28(14-19)16(2)30/h3-7,10-12,19H,13-14H2,1-2H3,(H,25,27,31)
InChIKeyZQAVDTOZGCMCGE-UHFFFAOYSA-N
XLogP3.30
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide with MolForge

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Related Compounds

1-[(3aR,6aS)-2-acetyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601432
1-[(3S,4R)-1-acetyl-3-fluoropiperidin-4-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601461
1-[(3aR,6aS)-2-(2-methylpropanoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601498
[3-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamic acid
CID 174239139
1-(3-acetamidocyclohexyl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide;hydrofluoride
CID 171601382
1-[[(3S,4S)-1-acetyl-3-fluoropiperidin-4-yl]methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601426
tert-butyl N-[4-[4-chloro-5-[[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]carbamoyl]pyrazol-1-yl]cyclohexyl]carbamate
CID 156730448
1-[(1-acetyl-3,3-difluoropiperidin-4-yl)methyl]-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601233
4-chloro-N-[3-methyl-5-[2-(4-methylphenyl)ethynyl]-2-pyridinyl]-1-[(3S)-oxolan-3-yl]pyrazole-5-carboxamide
CID 171601472
4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]-1-[1-[1-(2-methylpropanoyl)piperidin-4-yl]ethyl]pyrazole-5-carboxamide
CID 171601377
1-[(3aR,6aS)-2-(cyclopropanecarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-4-chloro-N-[3-methyl-5-(2-thiophen-2-ylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601542
4-chloro-1-[[3,3-difluoro-1-(2-methylpropanoyl)piperidin-4-yl]methyl]-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide
CID 171601398

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide (CID 171601512) is 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is CC(=O)N1CC(n2ncc(Cl)c2C(=O)Nc2ncc(C#Cc3ccccc3)cc2C)C1.
What is the InChIKey of 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
The InChIKey is ZQAVDTOZGCMCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-15-10-18(9-8-17-6-4-3-5-7-17)11-25-22(15)27-23(31)21-20(24)12-26-29(21)19-13-28(14-19)16(2)30/h3-7,10-12,19H,13-14H2,1-2H3,(H,25,27,31).
What are the key properties of 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide?
1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide has a molecular weight of 433.90 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylazetidin-3-yl)-4-chloro-N-[3-methyl-5-(2-phenylethynyl)-2-pyridinyl]pyrazole-5-carboxamide is sourced from PubChem (CID 171601512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).