5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid

C13H21N3O2 — CID 63995405

IUPAC5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCCC(CC1CC1)Nc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C13H21N3O2/c1-4-10(7-9-5-6-9)14-12-11(13(17)18)8(2)15-16(12)3/h9-10,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyBZIZNMNDWWXECT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.42
Rot. Bonds6

About 5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid

5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63995405) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63995405
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCCC(CC1CC1)Nc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C13H21N3O2/c1-4-10(7-9-5-6-9)14-12-11(13(17)18)8(2)15-16(12)3/h9-10,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyBZIZNMNDWWXECT-UHFFFAOYSA-N
XLogP2.42
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid (CID 63995405) is 5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid is CCC(CC1CC1)Nc1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is BZIZNMNDWWXECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-10(7-9-5-6-9)14-12-11(13(17)18)8(2)15-16(12)3/h9-10,14H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyclopropylbutan-2-ylamino)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63995405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).