1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide

C21H27N5O2 — CID 123555588

IUPAC1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide
SMILESCC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C=O)cc2)n1
InChIInChI=1S/C21H27N5O2/c1-14-11-17(25-9-2-10-25)7-8-19(14)26-12-18(20(22)28)21(24-26)23-16-5-3-15(13-27)4-6-16/h3-6,12-14,17,19H,2,7-11H2,1H3,(H2,22,28)(H,23,24)
InChIKeyKLSGARIOQZDXHP-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.97
Rot. Bonds6

About 1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide

1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide (PubChem CID 123555588) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide
PubChem CID123555588
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide
SMILESCC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C=O)cc2)n1
InChIInChI=1S/C21H27N5O2/c1-14-11-17(25-9-2-10-25)7-8-19(14)26-12-18(20(22)28)21(24-26)23-16-5-3-15(13-27)4-6-16/h3-6,12-14,17,19H,2,7-11H2,1H3,(H2,22,28)(H,23,24)
InChIKeyKLSGARIOQZDXHP-UHFFFAOYSA-N
XLogP2.97
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[1-[(1S,2S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 89471153
2-[4-[[1-[4-(azetidin-1-yl)cyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 130285942
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 78090774
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506866
1-[4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90355345
1-[(1S,2R,4R)-4-(azetidin-1-yl)-2-[(methylideneamino)methyl]cyclohexyl]-3-[4-(2,2,2-trifluoroethyl)anilino]pyrazole-4-carboxamide
CID 130286467
1-[(1S,2S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]-3-[[6-(difluoromethyl)-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 89471508
3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 144556167
1-[(1S,2R,4R)-2-(cyanomethyl)-4-piperidin-1-ylcyclohexyl]-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 130284898
1-[(1S,2R,4S)-2-(aminomethyl)-4-(3-methylazetidin-1-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 130285943
3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 152964021
1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130285629

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide (CID 123555588) is 1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide is CC1CC(N2CCC2)CCC1n1cc(C(N)=O)c(Nc2ccc(C=O)cc2)n1.
What is the InChIKey of 1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide?
The InChIKey is KLSGARIOQZDXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14-11-17(25-9-2-10-25)7-8-19(14)26-12-18(20(22)28)21(24-26)23-16-5-3-15(13-27)4-6-16/h3-6,12-14,17,19H,2,7-11H2,1H3,(H2,22,28)(H,23,24).
What are the key properties of 1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide?
1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 123555588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).