5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C18H20F3N5O2S — CID 10159556

IUPAC5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCN1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C18H20F3N5O2S/c1-24-8-3-9-25(11-10-24)17-15(12-22)16(18(19,20)21)23-26(17)13-4-6-14(7-5-13)29(2,27)28/h4-7H,3,8-11H2,1-2H3
InChIKeyYXPQEVIPRYKOLJ-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.31
Rot. Bonds3

About 5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 10159556) has the molecular formula C18H20F3N5O2S and a molecular weight of 427.45 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID10159556
Molecular FormulaC18H20F3N5O2S
Molecular Weight427.45 g/mol
Exact Mass427.13
IUPAC Name5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCN1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C18H20F3N5O2S/c1-24-8-3-9-25(11-10-24)17-15(12-22)16(18(19,20)21)23-26(17)13-4-6-14(7-5-13)29(2,27)28/h4-7H,3,8-11H2,1-2H3
InChIKeyYXPQEVIPRYKOLJ-UHFFFAOYSA-N
XLogP2.31
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(azepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 10138460
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
1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile
CID 3706236
5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 3622381
5-chloro-1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 63790194
1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-4H-chromeno[3,4-d]pyrazole
CID 19429550
1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isochromeno[4,3-c]pyrazole
CID 67730278
5-(benzylamino)-1-(6-methylsulfonyl-3-pyridinyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 22499566
6-chloro-7-fluoro-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)benzo[g]indazole
CID 21467541
5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57364445
2-(azetidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 126779013

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 10159556) is 5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CN1CCCN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is YXPQEVIPRYKOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2S/c1-24-8-3-9-25(11-10-24)17-15(12-22)16(18(19,20)21)23-26(17)13-4-6-14(7-5-13)29(2,27)28/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 427.45 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10159556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).