5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile

C15H17F2N5O2S — CID 22499674

IUPAC5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
SMILESCCC(C)Nc1c(C#N)c(C(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C15H17F2N5O2S/c1-4-9(2)20-15-11(7-18)13(14(16)17)21-22(15)12-6-5-10(8-19-12)25(3,23)24/h5-6,8-9,14,20H,4H2,1-3H3
InChIKeyGEJAPAUOXBUJAG-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.69
Rot. Bonds6

About 5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile

5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile (PubChem CID 22499674) has the molecular formula C15H17F2N5O2S and a molecular weight of 369.40 g/mol. Its IUPAC name is 5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
PubChem CID22499674
Molecular FormulaC15H17F2N5O2S
Molecular Weight369.40 g/mol
Exact Mass369.11
IUPAC Name5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
SMILESCCC(C)Nc1c(C#N)c(C(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C15H17F2N5O2S/c1-4-9(2)20-15-11(7-18)13(14(16)17)21-22(15)12-6-5-10(8-19-12)25(3,23)24/h5-6,8-9,14,20H,4H2,1-3H3
InChIKeyGEJAPAUOXBUJAG-UHFFFAOYSA-N
XLogP2.69
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methanol
CID 22499712
N-butan-2-yl-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-amine
CID 22499789
N-[[6-[5-butan-2-ylsulfanyl-4-cyano-3-(difluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonyl]acetamide
CID 10159707
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
2-[3-(difluoromethyl)-5-(4-fluorophenyl)pyrazol-1-yl]-5-methylsulfonylpyridine
CID 18624104
2-methyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]benzonitrile
CID 10179470
2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine
CID 20601429
6-(butan-2-ylamino)-N,N-dimethylpyridine-3-sulfonamide
CID 113250552
2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 151333347
2-ethyl-5-methylsulfonylpyridine
CID 70661388
1-[5-(cyclohexylmethylamino)-1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-4-yl]ethanone
CID 22499765

Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile (CID 22499674) is 5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile is CCC(C)Nc1c(C#N)c(C(F)F)nn1-c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
The InChIKey is GEJAPAUOXBUJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O2S/c1-4-9(2)20-15-11(7-18)13(14(16)17)21-22(15)12-6-5-10(8-19-12)25(3,23)24/h5-6,8-9,14,20H,4H2,1-3H3.
What are the key properties of 5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile has a molecular weight of 369.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-ylamino)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 22499674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).