3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid

C14H14ClN3O3 — CID 107046375

IUPAC3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
SMILESCCc1cc(C(=O)Nc2c(Cl)cccc2C(=O)O)n(C)n1
InChIInChI=1S/C14H14ClN3O3/c1-3-8-7-11(18(2)17-8)13(19)16-12-9(14(20)21)5-4-6-10(12)15/h4-7H,3H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyWPTMPMDTEWOCKF-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.59
Rot. Bonds4

About 3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid

3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid (PubChem CID 107046375) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
PubChem CID107046375
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
SMILESCCc1cc(C(=O)Nc2c(Cl)cccc2C(=O)O)n(C)n1
InChIInChI=1S/C14H14ClN3O3/c1-3-8-7-11(18(2)17-8)13(19)16-12-9(14(20)21)5-4-6-10(12)15/h4-7H,3H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyWPTMPMDTEWOCKF-UHFFFAOYSA-N
XLogP2.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid?
The IUPAC name of 3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid (CID 107046375) is 3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid is CCc1cc(C(=O)Nc2c(Cl)cccc2C(=O)O)n(C)n1.
What is the InChIKey of 3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid?
The InChIKey is WPTMPMDTEWOCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-3-8-7-11(18(2)17-8)13(19)16-12-9(14(20)21)5-4-6-10(12)15/h4-7H,3H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid?
3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid has a molecular weight of 307.74 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107046375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).