2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid

C13H13ClN4O3 — CID 63303931

IUPAC2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCn1nccc1CNC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H13ClN4O3/c1-18-9(4-5-16-18)7-15-13(21)17-8-2-3-11(14)10(6-8)12(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,15,17,21)
InChIKeyHEUVLVNXCFBUIN-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.09
Rot. Bonds4

About 2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid

2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 63303931) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID63303931
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCn1nccc1CNC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H13ClN4O3/c1-18-9(4-5-16-18)7-15-13(21)17-8-2-3-11(14)10(6-8)12(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,15,17,21)
InChIKeyHEUVLVNXCFBUIN-UHFFFAOYSA-N
XLogP2.09
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303109
2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294627
2-hydroxy-3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 104833703
2-chloro-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62524083
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580
2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81178009
2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624610
1-methoxy-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 131154196
2-chloro-5-[[2-(2-methylpropyl)pyrazol-3-yl]methylamino]benzoic acid
CID 166267775
2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 61301290
2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61398635
N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19292671

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid (CID 63303931) is 2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid is Cn1nccc1CNC(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is HEUVLVNXCFBUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-18-9(4-5-16-18)7-15-13(21)17-8-2-3-11(14)10(6-8)12(19)20/h2-6H,7H2,1H3,(H,19,20)(H2,15,17,21).
What are the key properties of 2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid?
2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 308.73 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 63303931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).