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

C12H17N3O2 — CID 45268162

IUPAC3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(CC2CC2)CC2CC2)n[nH]1
InChIInChI=1S/C12H17N3O2/c16-12(17)10-5-11(14-13-10)15(6-8-1-2-8)7-9-3-4-9/h5,8-9H,1-4,6-7H2,(H,13,14)(H,16,17)
InChIKeyCDDOJXWJDQIPGT-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.73
Rot. Bonds6

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

3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 45268162) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID45268162
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(CC2CC2)CC2CC2)n[nH]1
InChIInChI=1S/C12H17N3O2/c16-12(17)10-5-11(14-13-10)15(6-8-1-2-8)7-9-3-4-9/h5,8-9H,1-4,6-7H2,(H,13,14)(H,16,17)
InChIKeyCDDOJXWJDQIPGT-UHFFFAOYSA-N
XLogP1.73
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid (CID 45268162) is 3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(N(CC2CC2)CC2CC2)n[nH]1.
What is the InChIKey of 3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is CDDOJXWJDQIPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c16-12(17)10-5-11(14-13-10)15(6-8-1-2-8)7-9-3-4-9/h5,8-9H,1-4,6-7H2,(H,13,14)(H,16,17).
What are the key properties of 3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 45268162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).