N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide

C22H18Cl2FN5O — CID 19509496

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C22H18Cl2FN5O/c1-12-21(13(2)30(29-12)11-15-5-8-17(25)9-18(15)24)26-22(31)20-10-19(27-28-20)14-3-6-16(23)7-4-14/h3-10H,11H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyPEZQIFVHSCEBJM-UHFFFAOYSA-N
MW458.32 g/mol
LogP5.64
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 19509496) has the molecular formula C22H18Cl2FN5O and a molecular weight of 458.32 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID19509496
Molecular FormulaC22H18Cl2FN5O
Molecular Weight458.32 g/mol
Exact Mass457.09
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C22H18Cl2FN5O/c1-12-21(13(2)30(29-12)11-15-5-8-17(25)9-18(15)24)26-22(31)20-10-19(27-28-20)14-3-6-16(23)7-4-14/h3-10H,11H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyPEZQIFVHSCEBJM-UHFFFAOYSA-N
XLogP5.64
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19514130
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19335608
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19345665
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19393963
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19393901
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19394009
3-(4-fluorophenyl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19514563
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19335893
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19393941
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
2-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504685

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide (CID 19509496) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is PEZQIFVHSCEBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN5O/c1-12-21(13(2)30(29-12)11-15-5-8-17(25)9-18(15)24)26-22(31)20-10-19(27-28-20)14-3-6-16(23)7-4-14/h3-10H,11H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 458.32 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-chlorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19509496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).