3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid

C20H21N3O2 — CID 11992688

IUPAC3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(CCc2ccccc2)CCc2ccccc2)n[nH]1
InChIInChI=1S/C20H21N3O2/c24-20(25)18-15-19(22-21-18)23(13-11-16-7-3-1-4-8-16)14-12-17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,21,22)(H,24,25)
InChIKeyMGKKDEWPHZLIHV-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.40
Rot. Bonds8

About 3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid

3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 11992688) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID11992688
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(CCc2ccccc2)CCc2ccccc2)n[nH]1
InChIInChI=1S/C20H21N3O2/c24-20(25)18-15-19(22-21-18)23(13-11-16-7-3-1-4-8-16)14-12-17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,21,22)(H,24,25)
InChIKeyMGKKDEWPHZLIHV-UHFFFAOYSA-N
XLogP3.40
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid (CID 11992688) is 3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(N(CCc2ccccc2)CCc2ccccc2)n[nH]1.
What is the InChIKey of 3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is MGKKDEWPHZLIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c24-20(25)18-15-19(22-21-18)23(13-11-16-7-3-1-4-8-16)14-12-17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,21,22)(H,24,25).
What are the key properties of 3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid?
3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 335.41 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-phenylethyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 11992688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).