2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid

C22H24N4O3 — CID 68653836

IUPAC2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid
SMILESCC(c1ccccc1)C(NC(=O)c1nn(CCc2ccccc2)cc1N)C(=O)O
InChIInChI=1S/C22H24N4O3/c1-15(17-10-6-3-7-11-17)19(22(28)29)24-21(27)20-18(23)14-26(25-20)13-12-16-8-4-2-5-9-16/h2-11,14-15,19H,12-13,23H2,1H3,(H,24,27)(H,28,29)
InChIKeyBMKBLIRUACYRKB-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.69
Rot. Bonds8

About 2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid

2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid (PubChem CID 68653836) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid
PubChem CID68653836
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid
SMILESCC(c1ccccc1)C(NC(=O)c1nn(CCc2ccccc2)cc1N)C(=O)O
InChIInChI=1S/C22H24N4O3/c1-15(17-10-6-3-7-11-17)19(22(28)29)24-21(27)20-18(23)14-26(25-20)13-12-16-8-4-2-5-9-16/h2-11,14-15,19H,12-13,23H2,1H3,(H,24,27)(H,28,29)
InChIKeyBMKBLIRUACYRKB-UHFFFAOYSA-N
XLogP2.69
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid?
The IUPAC name of 2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid (CID 68653836) is 2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid.
What is the SMILES notation for 2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid?
The canonical SMILES for 2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid is CC(c1ccccc1)C(NC(=O)c1nn(CCc2ccccc2)cc1N)C(=O)O.
What is the InChIKey of 2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid?
The InChIKey is BMKBLIRUACYRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15(17-10-6-3-7-11-17)19(22(28)29)24-21(27)20-18(23)14-26(25-20)13-12-16-8-4-2-5-9-16/h2-11,14-15,19H,12-13,23H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid?
2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid has a molecular weight of 392.46 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-1-(2-phenylethyl)pyrazole-3-carbonyl]amino]-3-phenylbutanoic acid is sourced from PubChem (CID 68653836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).