5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C18H21F3N4O3S — CID 22499672

IUPAC5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCC1CCC(Nc2c(C=O)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C18H21F3N4O3S/c1-11-3-5-12(6-4-11)23-17-14(10-26)16(18(19,20)21)24-25(17)15-8-7-13(9-22-15)29(2,27)28/h7-12,23H,3-6H2,1-2H3
InChIKeyVSYQUIHNYKOBEY-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.49
Rot. Bonds5

About 5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 22499672) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID22499672
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCC1CCC(Nc2c(C=O)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C18H21F3N4O3S/c1-11-3-5-12(6-4-11)23-17-14(10-26)16(18(19,20)21)24-25(17)15-8-7-13(9-22-15)29(2,27)28/h7-12,23H,3-6H2,1-2H3
InChIKeyVSYQUIHNYKOBEY-UHFFFAOYSA-N
XLogP3.49
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclopentylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 22499661
sodium;5-(cyclopentylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde;5-(cyclopentylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile;N-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)-4-[(E)-phenoxyiminomethyl]-3-(trifluoromethyl)pyrazol-5-amine;hydride;O-phenylhydroxylamine
CID 172937429
1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 10135176
5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10203748
5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10296173
1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 22499765
N-cyclopentyl-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 22499695
2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 151333347
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10135715
4-methyl-N-(4-methylsulfonylphenyl)cycloheptan-1-amine
CID 65081108
N-(4-methylcyclohexyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 46238878
1-(5-bromo-2-pyridinyl)-5-chloro-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 65348183

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 22499672) is 5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is CC1CCC(Nc2c(C=O)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)CC1.
What is the InChIKey of 5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is VSYQUIHNYKOBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-11-3-5-12(6-4-11)23-17-14(10-26)16(18(19,20)21)24-25(17)15-8-7-13(9-22-15)29(2,27)28/h7-12,23H,3-6H2,1-2H3.
What are the key properties of 5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 430.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 22499672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).