4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide

C25H27ClF3N6O2P — CID 3329026

IUPAC4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCCN(CC)P(=O)(Nc1cccc(C(F)(F)F)c1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClF3N6O2P/c1-4-34(5-2)38(37,33-21-9-6-8-19(16-21)25(27,28)29)22-17(3)32-35(15-7-14-30)23(22)31-24(36)18-10-12-20(26)13-11-18/h6,8-13,16H,4-5,7,15H2,1-3H3,(H,31,36)(H,33,37)
InChIKeyFCLPIOLILMIIHK-UHFFFAOYSA-N
MW566.95 g/mol
LogP6.30
Rot. Bonds10

About 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide

4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide (PubChem CID 3329026) has the molecular formula C25H27ClF3N6O2P and a molecular weight of 566.95 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
PubChem CID3329026
Molecular FormulaC25H27ClF3N6O2P
Molecular Weight566.95 g/mol
Exact Mass566.16
IUPAC Name4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCCN(CC)P(=O)(Nc1cccc(C(F)(F)F)c1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H27ClF3N6O2P/c1-4-34(5-2)38(37,33-21-9-6-8-19(16-21)25(27,28)29)22-17(3)32-35(15-7-14-30)23(22)31-24(36)18-10-12-20(26)13-11-18/h6,8-13,16H,4-5,7,15H2,1-3H3,(H,31,36)(H,33,37)
InChIKeyFCLPIOLILMIIHK-UHFFFAOYSA-N
XLogP6.30
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.95
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 146014436
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CID 1510447
3-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753078
4-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753079
(4-Chloro-phenyl)-(3-methyl-5-phenylamino-pyrazol-1-yl)-methanone
CID 811890
N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide
CID 2316385
4-chloro-N-(1-cyclohexyl-3-phenyl-1H-pyrazol-5-yl)benzamide
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CID 735950
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2310884
2,4-dichloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2320430
4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
CID 132274759
4-chloro-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide (CID 3329026) is 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide is CCN(CC)P(=O)(Nc1cccc(C(F)(F)F)c1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The InChIKey is FCLPIOLILMIIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N6O2P/c1-4-34(5-2)38(37,33-21-9-6-8-19(16-21)25(27,28)29)22-17(3)32-35(15-7-14-30)23(22)31-24(36)18-10-12-20(26)13-11-18/h6,8-13,16H,4-5,7,15H2,1-3H3,(H,31,36)(H,33,37).
What are the key properties of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?
4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide has a molecular weight of 566.95 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 3329026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).