1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone

C19H23F3N4O3S — CID 22499765

IUPAC1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)nn(-c2ccc(S(C)(=O)=O)cn2)c1NCC1CCCCC1
InChIInChI=1S/C19H23F3N4O3S/c1-12(27)16-17(19(20,21)22)25-26(15-9-8-14(11-23-15)30(2,28)29)18(16)24-10-13-6-4-3-5-7-13/h8-9,11,13,24H,3-7,10H2,1-2H3
InChIKeyNWNFUIQAVDXLOH-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.88
Rot. Bonds6

About 1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone

1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 22499765) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
PubChem CID22499765
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)nn(-c2ccc(S(C)(=O)=O)cn2)c1NCC1CCCCC1
InChIInChI=1S/C19H23F3N4O3S/c1-12(27)16-17(19(20,21)22)25-26(15-9-8-14(11-23-15)30(2,28)29)18(16)24-10-13-6-4-3-5-7-13/h8-9,11,13,24H,3-7,10H2,1-2H3
InChIKeyNWNFUIQAVDXLOH-UHFFFAOYSA-N
XLogP3.88
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(cyclohexylmethylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]methanol
CID 22499646
5-[(4-methylcyclohexyl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 22499672
5-(azepan-1-ylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10296173
5-[(2,6-dimethylpiperidin-1-yl)amino]-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10203748
[6-[4-cyano-5-(cyclopentylmethoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
CID 139951431
methyl 5-(azepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 10138460
1-(5-methylsulfonyl-2-pyridinyl)-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 10135176
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 10135715
2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 151333347
N-cyclopentyl-4-methyl-1-(6-methylsulfonylpyridazin-3-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 22499695
5-(cyclohexylmethylamino)-3-(difluoromethyl)-1-(6-methylsulfonylpyridazin-3-yl)pyrazole-4-carbaldehyde
CID 22499660
[6-[4-cyano-5-(2,2-dimethylpropoxy)-3-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl acetate
CID 139951422

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone (CID 22499765) is 1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone is CC(=O)c1c(C(F)(F)F)nn(-c2ccc(S(C)(=O)=O)cn2)c1NCC1CCCCC1.
What is the InChIKey of 1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is NWNFUIQAVDXLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-12(27)16-17(19(20,21)22)25-26(15-9-8-14(11-23-15)30(2,28)29)18(16)24-10-13-6-4-3-5-7-13/h8-9,11,13,24H,3-7,10H2,1-2H3.
What are the key properties of 1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone?
1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 444.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 22499765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).