1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid

C9H10N6O3 — CID 64779731

IUPAC1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid
SMILESNC(=O)c1ccn(CCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C9H10N6O3/c10-8(16)6-1-2-14(12-6)3-4-15-5-7(9(17)18)11-13-15/h1-2,5H,3-4H2,(H2,10,16)(H,17,18)
InChIKeyLCUMDQZFQWWVCG-UHFFFAOYSA-N
MW250.22 g/mol
LogP-1.03
Rot. Bonds5

About 1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid

1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 64779731) has the molecular formula C9H10N6O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid
PubChem CID64779731
Molecular FormulaC9H10N6O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid
SMILESNC(=O)c1ccn(CCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C9H10N6O3/c10-8(16)6-1-2-14(12-6)3-4-15-5-7(9(17)18)11-13-15/h1-2,5H,3-4H2,(H2,10,16)(H,17,18)
InChIKeyLCUMDQZFQWWVCG-UHFFFAOYSA-N
XLogP-1.03
TPSA128.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid
CID 64777982
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-(2-aminoethyl)pyrazole-3-carboxylic acid
CID 155971421
1-[3-(azetidin-1-yl)propyl]pyrazole-3-carboxamide
CID 22574275
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
CID 43592179
1-(2-fluoroethyl)pyrazole-3-carboxylic acid
CID 58356374
5-[(3-carbamoylpyrazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 64779752
1-[2-(2,6-dioxo-3-propylpyrimidin-1-yl)ethyl]triazole-4-carboxylic acid
CID 63798940
1-[2-(2-ethylimidazol-1-yl)ethyl]triazole-4-carboxylic acid
CID 61347325
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 43151029

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid (CID 64779731) is 1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid is NC(=O)c1ccn(CCn2cc(C(=O)O)nn2)n1.
What is the InChIKey of 1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is LCUMDQZFQWWVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3/c10-8(16)6-1-2-14(12-6)3-4-15-5-7(9(17)18)11-13-15/h1-2,5H,3-4H2,(H2,10,16)(H,17,18).
What are the key properties of 1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 250.22 g/mol, XLogP of -1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-carbamoylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 64779731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).