1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide

C24H23N7O3 — CID 89473646

IUPAC1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)C2)c1
InChIInChI=1S/C24H23N7O3/c1-16(32)17-6-5-9-19(12-17)28-23(34)30-14-24(15-30,10-11-25)31-13-20(21(26)33)22(29-31)27-18-7-3-2-4-8-18/h2-9,12-13H,10,14-15H2,1H3,(H2,26,33)(H,27,29)(H,28,34)
InChIKeyMHPBXUQKPBVSHB-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.08
Rot. Bonds7

About 1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide

1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide (PubChem CID 89473646) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
PubChem CID89473646
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)C2)c1
InChIInChI=1S/C24H23N7O3/c1-16(32)17-6-5-9-19(12-17)28-23(34)30-14-24(15-30,10-11-25)31-13-20(21(26)33)22(29-31)27-18-7-3-2-4-8-18/h2-9,12-13H,10,14-15H2,1H3,(H2,26,33)(H,27,29)(H,28,34)
InChIKeyMHPBXUQKPBVSHB-UHFFFAOYSA-N
XLogP3.08
TPSA146.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 89473567
pyridin-3-ylmethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473449
2-(4-methylpiperazin-1-yl)ethyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-3-(cyanomethyl)azetidine-1-carboxylate
CID 89473593
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
3-anilino-1-[4-(cyanomethyl)-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462533
cyclopentyl 4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473742
3-anilino-1-[4-(cyanomethyl)-1-[(Z,3E)-3-ethylidene-2-phenylhex-4-enoyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 134407769
tert-butyl 4-[4-carbamoyl-3-[3-(2-fluorophenyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473514
1-[4-anilino-1-(cyanomethyl)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89462539
tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
1-[4-(cyanomethyl)-1-(5,6-dimethyl-3-pyridinyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537941

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide?
The IUPAC name of 1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide (CID 89473646) is 1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide?
The canonical SMILES for 1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide is CC(=O)c1cccc(NC(=O)N2CC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)C2)c1.
What is the InChIKey of 1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide?
The InChIKey is MHPBXUQKPBVSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-16(32)17-6-5-9-19(12-17)28-23(34)30-14-24(15-30,10-11-25)31-13-20(21(26)33)22(29-31)27-18-7-3-2-4-8-18/h2-9,12-13H,10,14-15H2,1H3,(H2,26,33)(H,27,29)(H,28,34).
What are the key properties of 1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide?
1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-acetylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide is sourced from PubChem (CID 89473646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).