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

C16H13ClFN5O3 — CID 19498650

IUPAC4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)c(C(=O)O)n1
InChIInChI=1S/C16H13ClFN5O3/c1-22-7-11(14(21-22)16(25)26)15(24)20-9-5-19-23(6-9)8-10-12(17)3-2-4-13(10)18/h2-7H,8H2,1H3,(H,20,24)(H,25,26)
InChIKeyPONKPHOHLUOQNR-UHFFFAOYSA-N
MW377.76 g/mol
LogP2.41
Rot. Bonds5

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

4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19498650) has the molecular formula C16H13ClFN5O3 and a molecular weight of 377.76 g/mol. Its IUPAC name is 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19498650
Molecular FormulaC16H13ClFN5O3
Molecular Weight377.76 g/mol
Exact Mass377.07
IUPAC Name4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)c(C(=O)O)n1
InChIInChI=1S/C16H13ClFN5O3/c1-22-7-11(14(21-22)16(25)26)15(24)20-9-5-19-23(6-9)8-10-12(17)3-2-4-13(10)18/h2-7H,8H2,1H3,(H,20,24)(H,25,26)
InChIKeyPONKPHOHLUOQNR-UHFFFAOYSA-N
XLogP2.41
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid
CID 19500424
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19395492
4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498682
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 35761688
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-5-carboxamide
CID 19410315
2-chloro-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19395454
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19410382
4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498683
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19410339
2-[2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485556
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3,4-dimethoxybenzamide
CID 1244331
4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498506

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19498650) is 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)c(C(=O)O)n1.
What is the InChIKey of 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is PONKPHOHLUOQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O3/c1-22-7-11(14(21-22)16(25)26)15(24)20-9-5-19-23(6-9)8-10-12(17)3-2-4-13(10)18/h2-7H,8H2,1H3,(H,20,24)(H,25,26).
What are the key properties of 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 377.76 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19498650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).