2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H19F3N6O2 — CID 55512346

IUPAC2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C22H19F3N6O2/c1-33-18-14-31(17-6-2-5-16(12-17)22(23,24)25)28-19(18)21(32)30-10-8-29(9-11-30)20-15(13-26)4-3-7-27-20/h2-7,12,14H,8-11H2,1H3
InChIKeyTXDYTGDLVSHBPB-UHFFFAOYSA-N
MW456.43 g/mol
LogP3.13
Rot. Bonds4

About 2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 55512346) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID55512346
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C22H19F3N6O2/c1-33-18-14-31(17-6-2-5-16(12-17)22(23,24)25)28-19(18)21(32)30-10-8-29(9-11-30)20-15(13-26)4-3-7-27-20/h2-7,12,14H,8-11H2,1H3
InChIKeyTXDYTGDLVSHBPB-UHFFFAOYSA-N
XLogP3.13
TPSA87.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-1-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 166225003
[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685195
2-[4-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55607525
[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55512361
2-[4-(3-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 58989779
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
[4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 55980227
2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55460419
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 56807375
4-methoxy-N-quinolin-8-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24624522
2-[4-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 55456082

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 55512346) is 2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of 2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is TXDYTGDLVSHBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-33-18-14-31(17-6-2-5-16(12-17)22(23,24)25)28-19(18)21(32)30-10-8-29(9-11-30)20-15(13-26)4-3-7-27-20/h2-7,12,14H,8-11H2,1H3.
What are the key properties of 2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 456.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 55512346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).