2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid

C14H16N4O3 — CID 63652843

IUPAC2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(NC(=O)NCc2cn[nH]c2C)cc1C(=O)O
InChIInChI=1S/C14H16N4O3/c1-8-3-4-11(5-12(8)13(19)20)17-14(21)15-6-10-7-16-18-9(10)2/h3-5,7H,6H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeyLMJMASMGEPOTDM-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.05
Rot. Bonds4

About 2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid

2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid (PubChem CID 63652843) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid
PubChem CID63652843
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(NC(=O)NCc2cn[nH]c2C)cc1C(=O)O
InChIInChI=1S/C14H16N4O3/c1-8-3-4-11(5-12(8)13(19)20)17-14(21)15-6-10-7-16-18-9(10)2/h3-5,7H,6H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21)
InChIKeyLMJMASMGEPOTDM-UHFFFAOYSA-N
XLogP2.05
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid (CID 63652843) is 2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid is Cc1ccc(NC(=O)NCc2cn[nH]c2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is LMJMASMGEPOTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-3-4-11(5-12(8)13(19)20)17-14(21)15-6-10-7-16-18-9(10)2/h3-5,7H,6H2,1-2H3,(H,16,18)(H,19,20)(H2,15,17,21).
What are the key properties of 2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid?
2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 288.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63652843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).