1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

C10H12N6O3 — CID 103115090

IUPAC1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CCC(N)=O)cn1
InChIInChI=1S/C10H12N6O3/c1-15-5-6(4-12-15)9-8(10(18)19)13-14-16(9)3-2-7(11)17/h4-5H,2-3H2,1H3,(H2,11,17)(H,18,19)
InChIKeyXKOBOYYIXJYHCL-UHFFFAOYSA-N
MW264.25 g/mol
LogP-0.75
Rot. Bonds5

About 1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid

1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115090) has the molecular formula C10H12N6O3 and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115090
Molecular FormulaC10H12N6O3
Molecular Weight264.25 g/mol
Exact Mass264.10
IUPAC Name1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cc(-c2c(C(=O)O)nnn2CCC(N)=O)cn1
InChIInChI=1S/C10H12N6O3/c1-15-5-6(4-12-15)9-8(10(18)19)13-14-16(9)3-2-7(11)17/h4-5H,2-3H2,1H3,(H2,11,17)(H,18,19)
InChIKeyXKOBOYYIXJYHCL-UHFFFAOYSA-N
XLogP-0.75
TPSA128.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-hydroxy-3-methylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115147
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
5-(1-methylpyrazol-4-yl)-1-(3,3,3-trifluoro-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103115124
1-[(5-chlorothiophen-2-yl)methyl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115219
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 103115225
1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115227
1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115223
5-(1-ethylpyrazol-4-yl)-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxylic acid
CID 102646370
methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115242
methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115280

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid (CID 103115090) is 1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is Cn1cc(-c2c(C(=O)O)nnn2CCC(N)=O)cn1.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is XKOBOYYIXJYHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3/c1-15-5-6(4-12-15)9-8(10(18)19)13-14-16(9)3-2-7(11)17/h4-5H,2-3H2,1H3,(H2,11,17)(H,18,19).
What are the key properties of 1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid?
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 264.25 g/mol, XLogP of -0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).