3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid

C13H9ClN4O3 — CID 134366151

IUPAC3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid
SMILESNC(=O)c1c(N)n[nH]c1C#Cc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H9ClN4O3/c14-8-3-1-7(13(20)21)5-6(8)2-4-9-10(12(16)19)11(15)18-17-9/h1,3,5H,(H2,16,19)(H,20,21)(H3,15,17,18)
InChIKeyUNPNUOVMWRIWSG-UHFFFAOYSA-N
MW304.69 g/mol
LogP0.84
Rot. Bonds2

About 3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid

3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid (PubChem CID 134366151) has the molecular formula C13H9ClN4O3 and a molecular weight of 304.69 g/mol. Its IUPAC name is 3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid
PubChem CID134366151
Molecular FormulaC13H9ClN4O3
Molecular Weight304.69 g/mol
Exact Mass304.04
IUPAC Name3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid
SMILESNC(=O)c1c(N)n[nH]c1C#Cc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C13H9ClN4O3/c14-8-3-1-7(13(20)21)5-6(8)2-4-9-10(12(16)19)11(15)18-17-9/h1,3,5H,(H2,16,19)(H,20,21)(H3,15,17,18)
InChIKeyUNPNUOVMWRIWSG-UHFFFAOYSA-N
XLogP0.84
TPSA135.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[2-(4-fluorophenyl)ethynyl]benzoic acid
CID 138985738
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid
CID 143783959
4-chloro-3-(3-hydroxyprop-1-ynyl)benzoic acid;ethane
CID 143783958
3-amino-5-[(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 149128882
3-amino-5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide
CID 168927555
3-bromo-4-chlorobenzamide;3-bromo-4-chlorobenzoic acid
CID 161088478
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
4-chloro-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzoic acid
CID 71625168
4-chloro-3-fluorobenzoic acid
CID 2736536
4-amino-3-ethynylbenzoic acid
CID 55265470
4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
4-amino-3-(4-chlorobut-1-ynyl)benzoic acid
CID 170468156

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid?
The IUPAC name of 3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid (CID 134366151) is 3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid?
The canonical SMILES for 3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid is NC(=O)c1c(N)n[nH]c1C#Cc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid?
The InChIKey is UNPNUOVMWRIWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3/c14-8-3-1-7(13(20)21)5-6(8)2-4-9-10(12(16)19)11(15)18-17-9/h1,3,5H,(H2,16,19)(H,20,21)(H3,15,17,18).
What are the key properties of 3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid?
3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid has a molecular weight of 304.69 g/mol, XLogP of 0.84, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-4-carbamoyl-1H-pyrazol-5-yl)ethynyl]-4-chlorobenzoic acid is sourced from PubChem (CID 134366151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).