5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide

C24H18Cl2FN5O2 — CID 166379712

IUPAC5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1cccc(NC(=O)c2cn[nH]c2-c2ccc(F)c(Cl)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C24H18Cl2FN5O2/c25-18-6-1-2-7-21(18)31-24(34)28-12-14-4-3-5-16(10-14)30-23(33)17-13-29-32-22(17)15-8-9-20(27)19(26)11-15/h1-11,13H,12H2,(H,29,32)(H,30,33)(H2,28,31,34)
InChIKeyOQMJQBXRARWWDL-UHFFFAOYSA-N
MW498.35 g/mol
LogP6.10
Rot. Bonds6

About 5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide

5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 166379712) has the molecular formula C24H18Cl2FN5O2 and a molecular weight of 498.35 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide
PubChem CID166379712
Molecular FormulaC24H18Cl2FN5O2
Molecular Weight498.35 g/mol
Exact Mass497.08
IUPAC Name5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1cccc(NC(=O)c2cn[nH]c2-c2ccc(F)c(Cl)c2)c1)Nc1ccccc1Cl
InChIInChI=1S/C24H18Cl2FN5O2/c25-18-6-1-2-7-21(18)31-24(34)28-12-14-4-3-5-16(10-14)30-23(33)17-13-29-32-22(17)15-8-9-20(27)19(26)11-15/h1-11,13H,12H2,(H,29,32)(H,30,33)(H2,28,31,34)
InChIKeyOQMJQBXRARWWDL-UHFFFAOYSA-N
XLogP6.10
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.35
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-5-(4-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 71824661
5-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824675
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
(2S)-2-amino-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-4-methylpentanamide
CID 119805291
5-(3-chloro-4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824226
5-(4-fluorophenyl)-N-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 17487935
N-[(3-chloro-4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 62734214
5-(4-chlorophenyl)-N-(4-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 20950773
1-(3-chloro-2-methylphenyl)-3-[(3-fluorophenyl)methyl]urea
CID 47193368
N-benzyl-5-(3-methylphenyl)-1H-pyrazole-4-carboxamide
CID 53490368
1-[3-(aminomethyl)phenyl]-3-(2-chlorophenyl)urea
CID 63254522
N-benzyl-5-(4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 71824647

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide (CID 166379712) is 5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide is O=C(NCc1cccc(NC(=O)c2cn[nH]c2-c2ccc(F)c(Cl)c2)c1)Nc1ccccc1Cl.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is OQMJQBXRARWWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2FN5O2/c25-18-6-1-2-7-21(18)31-24(34)28-12-14-4-3-5-16(10-14)30-23(33)17-13-29-32-22(17)15-8-9-20(27)19(26)11-15/h1-11,13H,12H2,(H,29,32)(H,30,33)(H2,28,31,34).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide?
5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 498.35 g/mol, XLogP of 6.10, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-N-[3-[[(2-chlorophenyl)carbamoylamino]methyl]phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166379712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).