3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid

C14H25N3O2 — CID 45271541

IUPAC3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)CCN(CCC(C)C)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C14H25N3O2/c1-10(2)5-7-17(8-6-11(3)4)13-9-12(14(18)19)15-16-13/h9-11H,5-8H2,1-4H3,(H,15,16)(H,18,19)
InChIKeyGPNCYCRENCHIDB-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.01
Rot. Bonds8

About 3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid

3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 45271541) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID45271541
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)CCN(CCC(C)C)c1cc(C(=O)O)[nH]n1
InChIInChI=1S/C14H25N3O2/c1-10(2)5-7-17(8-6-11(3)4)13-9-12(14(18)19)15-16-13/h9-11H,5-8H2,1-4H3,(H,15,16)(H,18,19)
InChIKeyGPNCYCRENCHIDB-UHFFFAOYSA-N
XLogP3.01
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid (CID 45271541) is 3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid is CC(C)CCN(CCC(C)C)c1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is GPNCYCRENCHIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-10(2)5-7-17(8-6-11(3)4)13-9-12(14(18)19)15-16-13/h9-11H,5-8H2,1-4H3,(H,15,16)(H,18,19).
What are the key properties of 3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid?
3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-methylbutyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 45271541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).