1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid

C10H13N5O2 — CID 79778486

IUPAC1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1cnn(C)c1
InChIInChI=1S/C10H13N5O2/c1-6(2)9-8(10(16)17)12-13-15(9)7-4-11-14(3)5-7/h4-6H,1-3H3,(H,16,17)
InChIKeyBBVRMDKTTQILLF-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.82
Rot. Bonds3

About 1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid

1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 79778486) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID79778486
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1-c1cnn(C)c1
InChIInChI=1S/C10H13N5O2/c1-6(2)9-8(10(16)17)12-13-15(9)7-4-11-14(3)5-7/h4-6H,1-3H3,(H,16,17)
InChIKeyBBVRMDKTTQILLF-UHFFFAOYSA-N
XLogP0.82
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid (CID 79778486) is 1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1-c1cnn(C)c1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is BBVRMDKTTQILLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-6(2)9-8(10(16)17)12-13-15(9)7-4-11-14(3)5-7/h4-6H,1-3H3,(H,16,17).
What are the key properties of 1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 235.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 79778486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).