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

C16H14ClN5O3 — CID 19496154

IUPAC4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)c1C(=O)O
InChIInChI=1S/C16H14ClN5O3/c1-21-14(16(24)25)11(8-18-21)15(23)19-13-6-7-22(20-13)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,24,25)(H,19,20,23)
InChIKeyUJDDCLMIGLPMKM-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.27
Rot. Bonds5

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

4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19496154) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19496154
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)c1C(=O)O
InChIInChI=1S/C16H14ClN5O3/c1-21-14(16(24)25)11(8-18-21)15(23)19-13-6-7-22(20-13)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,24,25)(H,19,20,23)
InChIKeyUJDDCLMIGLPMKM-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-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496248
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19285346
2-bromo-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19285329
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19285284
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-phenylbenzamide
CID 19285520
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19285438
2-[5-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485905
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475845
4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496378
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476178
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19402865
4-chloro-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475945

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 19496154) is 4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)c1C(=O)O.
What is the InChIKey of 4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is UJDDCLMIGLPMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-21-14(16(24)25)11(8-18-21)15(23)19-13-6-7-22(20-13)9-10-4-2-3-5-12(10)17/h2-8H,9H2,1H3,(H,24,25)(H,19,20,23).
What are the key properties of 4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-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-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19496154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).