3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile

C20H23F3N6O — CID 56532460

IUPAC3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile
SMILESCc1c(C(=O)N2CCN(C(C#N)C(C)C)CC2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H23F3N6O/c1-13(2)17(10-24)27-6-8-28(9-7-27)19(30)16-12-26-29(14(16)3)18-5-4-15(11-25-18)20(21,22)23/h4-5,11-13,17H,6-9H2,1-3H3
InChIKeyJSZDFNPOIACSSI-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.90
Rot. Bonds4

About 3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile

3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile (PubChem CID 56532460) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile
PubChem CID56532460
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile
SMILESCc1c(C(=O)N2CCN(C(C#N)C(C)C)CC2)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H23F3N6O/c1-13(2)17(10-24)27-6-8-28(9-7-27)19(30)16-12-26-29(14(16)3)18-5-4-15(11-25-18)20(21,22)23/h4-5,11-13,17H,6-9H2,1-3H3
InChIKeyJSZDFNPOIACSSI-UHFFFAOYSA-N
XLogP2.90
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579254
N-methyl-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperidine-4-carboxamide
CID 43064110
N,N-dimethyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55682864
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 55604027
(3,3-dimethylpyrrolidin-1-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 126773642
(1-morpholin-4-yl-1-oxopropan-2-yl) 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46545407
N-(5-methyl-1,2-oxazol-3-yl)-1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperidine-4-carboxamide
CID 55519778
[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56532607
N,5-dimethyl-N-(2-methylpropyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 134059010
N-butan-2-yl-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46605564
(2,6-dimethylmorpholin-4-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 46430345
(3-methylpiperazin-1-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 119578900

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile (CID 56532460) is 3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile is Cc1c(C(=O)N2CCN(C(C#N)C(C)C)CC2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile?
The InChIKey is JSZDFNPOIACSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-13(2)17(10-24)27-6-8-28(9-7-27)19(30)16-12-26-29(14(16)3)18-5-4-15(11-25-18)20(21,22)23/h4-5,11-13,17H,6-9H2,1-3H3.
What are the key properties of 3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile?
3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile has a molecular weight of 420.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 56532460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).