5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid

C17H20ClN3O3 — CID 136556447

IUPAC5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCC(C)CN(Cc1cccc(Cl)c1)C(=O)c1cc(C(=O)O)nn1C
InChIInChI=1S/C17H20ClN3O3/c1-11(2)9-21(10-12-5-4-6-13(18)7-12)16(22)15-8-14(17(23)24)19-20(15)3/h4-8,11H,9-10H2,1-3H3,(H,23,24)
InChIKeyZYYOCECVOUNXFB-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.07
Rot. Bonds6

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

5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 136556447) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID136556447
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCC(C)CN(Cc1cccc(Cl)c1)C(=O)c1cc(C(=O)O)nn1C
InChIInChI=1S/C17H20ClN3O3/c1-11(2)9-21(10-12-5-4-6-13(18)7-12)16(22)15-8-14(17(23)24)19-20(15)3/h4-8,11H,9-10H2,1-3H3,(H,23,24)
InChIKeyZYYOCECVOUNXFB-UHFFFAOYSA-N
XLogP3.07
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 136556447) is 5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid is CC(C)CN(Cc1cccc(Cl)c1)C(=O)c1cc(C(=O)O)nn1C.
What is the InChIKey of 5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is ZYYOCECVOUNXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11(2)9-21(10-12-5-4-6-13(18)7-12)16(22)15-8-14(17(23)24)19-20(15)3/h4-8,11H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 349.82 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136556447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).