4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

C16H14ClN5O3 — CID 19498682

IUPAC4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)c(C(=O)O)n1
InChIInChI=1S/C16H14ClN5O3/c1-21-9-13(14(20-21)16(24)25)15(23)19-12-6-18-22(8-12)7-10-3-2-4-11(17)5-10/h2-6,8-9H,7H2,1H3,(H,19,23)(H,24,25)
InChIKeyICVIRNCTFFLOSA-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.27
Rot. Bonds5

About 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19498682) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19498682
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)c(C(=O)O)n1
InChIInChI=1S/C16H14ClN5O3/c1-21-9-13(14(20-21)16(24)25)15(23)19-12-6-18-22(8-12)7-10-3-2-4-11(17)5-10/h2-6,8-9H,7H2,1H3,(H,19,23)(H,24,25)
InChIKeyICVIRNCTFFLOSA-UHFFFAOYSA-N
XLogP2.27
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650
4-chloro-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19263418
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266265
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-3-carboxamide
CID 19267428
3-[3-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506642
4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498606
1-methyl-4-[[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazole-3-carboxylic acid
CID 19500424
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268317
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
4,5-dibromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 19508572
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512495
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262034

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19498682) is 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)c(C(=O)O)n1.
What is the InChIKey of 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is ICVIRNCTFFLOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-21-9-13(14(20-21)16(24)25)15(23)19-12-6-18-22(8-12)7-10-3-2-4-11(17)5-10/h2-6,8-9H,7H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 359.77 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19498682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).