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

C25H27N7O2 — CID 123791763

IUPAC5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESCCc1cccc(C)c1NC(=O)N1CC(CC#N)(NC(=O)c2cn[nH]c2Nc2ccccc2)C1
InChIInChI=1S/C25H27N7O2/c1-3-18-9-7-8-17(2)21(18)29-24(34)32-15-25(16-32,12-13-26)30-23(33)20-14-27-31-22(20)28-19-10-5-4-6-11-19/h4-11,14H,3,12,15-16H2,1-2H3,(H,29,34)(H,30,33)(H2,27,28,31)
InChIKeyCWSRXUVIGMZNKP-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.95
Rot. Bonds7

About 5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide

5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide (PubChem CID 123791763) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
PubChem CID123791763
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide
SMILESCCc1cccc(C)c1NC(=O)N1CC(CC#N)(NC(=O)c2cn[nH]c2Nc2ccccc2)C1
InChIInChI=1S/C25H27N7O2/c1-3-18-9-7-8-17(2)21(18)29-24(34)32-15-25(16-32,12-13-26)30-23(33)20-14-27-31-22(20)28-19-10-5-4-6-11-19/h4-11,14H,3,12,15-16H2,1-2H3,(H,29,34)(H,30,33)(H2,27,28,31)
InChIKeyCWSRXUVIGMZNKP-UHFFFAOYSA-N
XLogP3.95
TPSA125.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-anilino-1-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]pyrazole-4-carboxamide
CID 89473567
N-(2-ethyl-6-methylphenyl)piperazine-1-carboxamide
CID 82086576
1-[(2-ethyl-6-methylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145953
4-butyl-N-(2-ethyl-6-methylphenyl)piperazine-1-carboxamide
CID 113103802
N-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]benzamide
CID 113017656
N-(2-ethyl-6-methylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986479
1-[6-(2-ethyl-6-methylanilino)-3-pyridinyl]-3-phenylurea
CID 113017689
N-(2-ethyl-6-methylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47192750
N-(2-ethyl-6-methylphenyl)-1H-indazole-5-carboxamide
CID 110485449
3-(4-benzylpiperidin-1-yl)-N-(2-ethyl-6-methylphenyl)-3-oxopropanamide
CID 108952134
1-(2-ethyl-6-methylphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572889
2-[(4-ethylpiperazine-1-carbonyl)amino]-3-methylbenzoic acid
CID 61190598

Frequently Asked Questions

What is the IUPAC name of 5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide (CID 123791763) is 5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide is CCc1cccc(C)c1NC(=O)N1CC(CC#N)(NC(=O)c2cn[nH]c2Nc2ccccc2)C1.
What is the InChIKey of 5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
The InChIKey is CWSRXUVIGMZNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-18-9-7-8-17(2)21(18)29-24(34)32-15-25(16-32,12-13-26)30-23(33)20-14-27-31-22(20)28-19-10-5-4-6-11-19/h4-11,14H,3,12,15-16H2,1-2H3,(H,29,34)(H,30,33)(H2,27,28,31).
What are the key properties of 5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide?
5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-N-[3-(cyanomethyl)-1-[(2-ethyl-6-methylphenyl)carbamoyl]azetidin-3-yl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 123791763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).