5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate

C11H8ClN4O3- — CID 2414021

IUPAC5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate
SMILESNC(=O)c1cnn(-c2ccc(Cl)c(C(=O)[O-])c2)c1N
InChIInChI=1S/C11H9ClN4O3/c12-8-2-1-5(3-6(8)11(18)19)16-9(13)7(4-15-16)10(14)17/h1-4H,13H2,(H2,14,17)(H,18,19)/p-1
InChIKeyXHOMVWGWSICAAE-UHFFFAOYSA-M
MW279.66 g/mol
LogP-0.43
Rot. Bonds3

About 5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate

5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate (PubChem CID 2414021) has the molecular formula C11H8ClN4O3- and a molecular weight of 279.66 g/mol. Its IUPAC name is 5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate.

Molecular Properties

Compound Name5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate
PubChem CID2414021
Molecular FormulaC11H8ClN4O3-
Molecular Weight279.66 g/mol
Exact Mass279.03
IUPAC Name5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate
SMILESNC(=O)c1cnn(-c2ccc(Cl)c(C(=O)[O-])c2)c1N
InChIInChI=1S/C11H9ClN4O3/c12-8-2-1-5(3-6(8)11(18)19)16-9(13)7(4-15-16)10(14)17/h1-4H,13H2,(H2,14,17)(H,18,19)/p-1
InChIKeyXHOMVWGWSICAAE-UHFFFAOYSA-M
XLogP-0.43
TPSA127.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.66
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxamide
CID 83241101
5-amino-1-(3-aminophenyl)pyrazole-4-carboxamide
CID 58110948
5-amino-1-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 97036083
5-amino-1-(4-phenylphenyl)pyrazole-4-carboxamide
CID 97036087
5-amino-1-(3-chloro-4-methylphenyl)pyrazole-4-carboxylic acid
CID 79018726
5-amino-1-(2,3-dichlorophenyl)pyrazole-4-carboxamide
CID 58110912
5-amino-1-(3-carboxy-4-hydroxyphenyl)pyrazole-4-carboxylic acid
CID 82365367
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
5-[5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-carbamoylpyrazol-1-yl]-2-chlorobenzoate
CID 2100900
[5-amino-1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
CID 91871216
5-amino-1-(3-chloro-5-methyl-2-pyridinyl)pyrazole-4-carboxamide
CID 142825639
sodium 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate
CID 121302296

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate?
The IUPAC name of 5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate (CID 2414021) is 5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate.
What is the SMILES notation for 5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate?
The canonical SMILES for 5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate is NC(=O)c1cnn(-c2ccc(Cl)c(C(=O)[O-])c2)c1N.
What is the InChIKey of 5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate?
The InChIKey is XHOMVWGWSICAAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9ClN4O3/c12-8-2-1-5(3-6(8)11(18)19)16-9(13)7(4-15-16)10(14)17/h1-4H,13H2,(H2,14,17)(H,18,19)/p-1.
What are the key properties of 5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate?
5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate has a molecular weight of 279.66 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-4-carbamoylpyrazol-1-yl)-2-chlorobenzoate is sourced from PubChem (CID 2414021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).