3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid

C13H14N4O3 — CID 63303109

IUPAC3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCn1nccc1CNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H14N4O3/c1-17-11(5-6-15-17)8-14-13(20)16-10-4-2-3-9(7-10)12(18)19/h2-7H,8H2,1H3,(H,18,19)(H2,14,16,20)
InChIKeyDZDJVDZINKLAIB-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.44
Rot. Bonds4

About 3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid

3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 63303109) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID63303109
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCn1nccc1CNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H14N4O3/c1-17-11(5-6-15-17)8-14-13(20)16-10-4-2-3-9(7-10)12(18)19/h2-7H,8H2,1H3,(H,18,19)(H2,14,16,20)
InChIKeyDZDJVDZINKLAIB-UHFFFAOYSA-N
XLogP1.44
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303931
2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 104833703
3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523742
1-[(2-methylpyrazol-3-yl)methyl]-3-(6-methyl-2-pyridinyl)urea
CID 75507942
3-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81177747
2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303675
3-amino-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63304139
3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106303775
3-[(2-chlorophenyl)methylcarbamoylamino]benzoic acid
CID 61192540
1-methoxy-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 131154196
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303802
N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19292671

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid (CID 63303109) is 3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid is Cn1nccc1CNC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is DZDJVDZINKLAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-17-11(5-6-15-17)8-14-13(20)16-10-4-2-3-9(7-10)12(18)19/h2-7H,8H2,1H3,(H,18,19)(H2,14,16,20).
What are the key properties of 3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63303109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).