3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid

C8H13N3O2 — CID 11992587

IUPAC3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid
SMILESCCC(C)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C8H13N3O2/c1-3-5(2)9-7-4-6(8(12)13)10-11-7/h4-5H,3H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyJSXSIPPVLDPZIO-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.32
Rot. Bonds4

About 3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid

3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid (PubChem CID 11992587) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid
PubChem CID11992587
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid
SMILESCCC(C)Nc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C8H13N3O2/c1-3-5(2)9-7-4-6(8(12)13)10-11-7/h4-5H,3H2,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyJSXSIPPVLDPZIO-UHFFFAOYSA-N
XLogP1.32
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid (CID 11992587) is 3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid is CCC(C)Nc1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid?
The InChIKey is JSXSIPPVLDPZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-5(2)9-7-4-6(8(12)13)10-11-7/h4-5H,3H2,1-2H3,(H,12,13)(H2,9,10,11).
What are the key properties of 3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid?
3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 11992587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).