3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide

C25H27N7O2 — CID 89473567

IUPAC3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
SMILESCCc1cccc(C)c1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C25H27N7O2/c1-3-18-9-7-8-17(2)21(18)29-24(34)31-15-25(16-31,12-13-26)32-14-20(22(27)33)23(30-32)28-19-10-5-4-6-11-19/h4-11,14H,3,12,15-16H2,1-2H3,(H2,27,33)(H,28,30)(H,29,34)
InChIKeyWGSNFYKTXVDCST-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.75
Rot. Bonds7

About 3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide

3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide (PubChem CID 89473567) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
PubChem CID89473567
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
SMILESCCc1cccc(C)c1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1
InChIInChI=1S/C25H27N7O2/c1-3-18-9-7-8-17(2)21(18)29-24(34)31-15-25(16-31,12-13-26)32-14-20(22(27)33)23(30-32)28-19-10-5-4-6-11-19/h4-11,14H,3,12,15-16H2,1-2H3,(H2,27,33)(H,28,30)(H,29,34)
InChIKeyWGSNFYKTXVDCST-UHFFFAOYSA-N
XLogP3.75
TPSA129.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
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
5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
CID 123791763
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
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
tert-butyl 4-[4-carbamoyl-3-[3-(2-fluorophenyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 89473514
2-(2,6-dimethylanilino)-3-ethylbenzamide
CID 21484509
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
tert-butyl 4-[4-carbamoyl-3-[4-(methylcarbamoyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536253
1-[(2-ethyl-6-methylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145953

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide (CID 89473567) is 3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide is CCc1cccc(C)c1NC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1.
What is the InChIKey of 3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is WGSNFYKTXVDCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-18-9-7-8-17(2)21(18)29-24(34)31-15-25(16-31,12-13-26)32-14-20(22(27)33)23(30-32)28-19-10-5-4-6-11-19/h4-11,14H,3,12,15-16H2,1-2H3,(H2,27,33)(H,28,30)(H,29,34).
What are the key properties of 3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide?
3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89473567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).