5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide

C27H20Cl3F3N4O3 — CID 177253007

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C(=O)NCC(O)C(F)(F)F)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H20Cl3F3N4O3/c1-14-23(26(40)35-19-9-4-16(5-10-19)25(39)34-13-22(38)27(31,32)33)36-37(21-11-8-18(29)12-20(21)30)24(14)15-2-6-17(28)7-3-15/h2-12,22,38H,13H2,1H3,(H,34,39)(H,35,40)
InChIKeyMUASLPFLLAFNDB-UHFFFAOYSA-N
MW611.84 g/mol
LogP6.71
Rot. Bonds7

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide (PubChem CID 177253007) has the molecular formula C27H20Cl3F3N4O3 and a molecular weight of 611.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide
PubChem CID177253007
Molecular FormulaC27H20Cl3F3N4O3
Molecular Weight611.84 g/mol
Exact Mass610.06
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(C(=O)NCC(O)C(F)(F)F)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H20Cl3F3N4O3/c1-14-23(26(40)35-19-9-4-16(5-10-19)25(39)34-13-22(38)27(31,32)33)36-37(21-11-8-18(29)12-20(21)30)24(14)15-2-6-17(28)7-3-15/h2-12,22,38H,13H2,1H3,(H,34,39)(H,35,40)
InChIKeyMUASLPFLLAFNDB-UHFFFAOYSA-N
XLogP6.71
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.84
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-fluorophenyl)-4-methylpyrazole-3-carboxamide
CID 23652126
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 23652282
3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]benzoic acid
CID 164599675
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-4-methylpyrazole-3-carboxamide
CID 177252995
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
methyl 5-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]pyridine-3-carboxylate
CID 164599702
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylpyrazole-3-carboxamide
CID 146001161

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide (CID 177253007) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide is Cc1c(C(=O)Nc2ccc(C(=O)NCC(O)C(F)(F)F)cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is MUASLPFLLAFNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl3F3N4O3/c1-14-23(26(40)35-19-9-4-16(5-10-19)25(39)34-13-22(38)27(31,32)33)36-37(21-11-8-18(29)12-20(21)30)24(14)15-2-6-17(28)7-3-15/h2-12,22,38H,13H2,1H3,(H,34,39)(H,35,40).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 611.84 g/mol, XLogP of 6.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[4-[(3,3,3-trifluoro-2-hydroxypropyl)carbamoyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 177253007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).