4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid

C16H12Cl2FN5O3 — CID 19496264

IUPAC4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C16H12Cl2FN5O3/c1-23-13(16(26)27)8(5-20-23)15(25)21-14-11(18)7-24(22-14)6-9-10(17)3-2-4-12(9)19/h2-5,7H,6H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyFIQJUTPMQMNVFU-UHFFFAOYSA-N
MW412.21 g/mol
LogP3.06
Rot. Bonds5

About 4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid

4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19496264) has the molecular formula C16H12Cl2FN5O3 and a molecular weight of 412.21 g/mol. Its IUPAC name is 4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19496264
Molecular FormulaC16H12Cl2FN5O3
Molecular Weight412.21 g/mol
Exact Mass411.03
IUPAC Name4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C16H12Cl2FN5O3/c1-23-13(16(26)27)8(5-20-23)15(25)21-14-11(18)7-24(22-14)6-9-10(17)3-2-4-12(9)19/h2-5,7H,6H2,1H3,(H,26,27)(H,21,22,25)
InChIKeyFIQJUTPMQMNVFU-UHFFFAOYSA-N
XLogP3.06
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-chloro-1-[(3-methylphenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496420
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262558
4-chloro-N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477019
3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506618
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-phenylacetamide
CID 19396536
4-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496249
4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650
2,4-dichloro-N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19409055
4-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475917
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475845
N-(1-benzyl-4-chloropyrazol-3-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19475114
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512548

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 19496264) is 4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(C(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Cl)c1C(=O)O.
What is the InChIKey of 4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is FIQJUTPMQMNVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN5O3/c1-23-13(16(26)27)8(5-20-23)15(25)21-14-11(18)7-24(22-14)6-9-10(17)3-2-4-12(9)19/h2-5,7H,6H2,1H3,(H,26,27)(H,21,22,25).
What are the key properties of 4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 412.21 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19496264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).