2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile

C22H13ClF3N5O — CID 135355398

IUPAC2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(C(F)(F)F)nc2)cc1=O
InChIInChI=1S/C22H13ClF3N5O/c1-30-12-17(14-10-29-31(11-14)19-4-2-3-18(23)16(19)8-27)15(7-21(30)32)13-5-6-20(28-9-13)22(24,25)26/h2-7,9-12H,1H3
InChIKeyCWDSXRCRIDNQHY-UHFFFAOYSA-N
MW455.83 g/mol
LogP4.84
Rot. Bonds3

About 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355398) has the molecular formula C22H13ClF3N5O and a molecular weight of 455.83 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355398
Molecular FormulaC22H13ClF3N5O
Molecular Weight455.83 g/mol
Exact Mass455.08
IUPAC Name2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(C(F)(F)F)nc2)cc1=O
InChIInChI=1S/C22H13ClF3N5O/c1-30-12-17(14-10-29-31(11-14)19-4-2-3-18(23)16(19)8-27)15(7-21(30)32)13-5-6-20(28-9-13)22(24,25)26/h2-7,9-12H,1H3
InChIKeyCWDSXRCRIDNQHY-UHFFFAOYSA-N
XLogP4.84
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.83
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 162368330
1-(3-chloro-4-fluorophenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351030
4-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]pyridine-2-carbonitrile
CID 117821319
1-[1-[(6-chloropyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533029
1-[1-[(4-chloropyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533185
US10617680, Example 375
CID 135355322
US10617680, Example 372
CID 135355357
US10617680, Example 378
CID 135355415
US10617680, Example 354
CID 135355417
US10617680, Example 374
CID 135355426
US10617680, Example 367
CID 135355538
US10617680, Example 275
CID 135355591

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355398) is 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3cccc(Cl)c3C#N)c2)c(-c2ccc(C(F)(F)F)nc2)cc1=O.
What is the InChIKey of 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is CWDSXRCRIDNQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N5O/c1-30-12-17(14-10-29-31(11-14)19-4-2-3-18(23)16(19)8-27)15(7-21(30)32)13-5-6-20(28-9-13)22(24,25)26/h2-7,9-12H,1H3.
What are the key properties of 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 455.83 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).