2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid

C19H24N4O3 — CID 155956934

IUPAC2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
SMILESCn1cc(N2CCC(NC(=O)CC(Cc3ccccc3)C(=O)O)C2)cn1
InChIInChI=1S/C19H24N4O3/c1-22-13-17(11-20-22)23-8-7-16(12-23)21-18(24)10-15(19(25)26)9-14-5-3-2-4-6-14/h2-6,11,13,15-16H,7-10,12H2,1H3,(H,21,24)(H,25,26)
InChIKeyCIUFMJPQPSDNCH-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.45
Rot. Bonds7

About 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid

2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid (PubChem CID 155956934) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
PubChem CID155956934
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
SMILESCn1cc(N2CCC(NC(=O)CC(Cc3ccccc3)C(=O)O)C2)cn1
InChIInChI=1S/C19H24N4O3/c1-22-13-17(11-20-22)23-8-7-16(12-23)21-18(24)10-15(19(25)26)9-14-5-3-2-4-6-14/h2-6,11,13,15-16H,7-10,12H2,1H3,(H,21,24)(H,25,26)
InChIKeyCIUFMJPQPSDNCH-UHFFFAOYSA-N
XLogP1.45
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-benzyl-4-(cyclohexylamino)-4-oxobutanoic acid
CID 829380
3-(1-methylpyrazol-4-yl)-N-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]propanamide
CID 124590228
2-amino-3-phenyl-N-(1-phenylpyrrolidin-3-yl)propanamide
CID 119861685
N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]-3-piperidin-4-ylbutanamide
CID 119889326
1-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 95771302
1-cyclopropyl-3-[(3S)-1-phenylpyrrolidin-3-yl]urea
CID 95312527
ethane;2-(4-methylphenyl)-N-(1-phenylpyrrolidin-3-yl)acetamide
CID 167597146
4-(methylamino)-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]butanamide
CID 119889292
1-[(1S,2R)-2-methoxycyclohexyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]urea
CID 98773148
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 95967438
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[(3R)-1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 100900899
4-(methylamino)-N-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]butanamide;dihydrochloride
CID 119889291

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid (CID 155956934) is 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid is Cn1cc(N2CCC(NC(=O)CC(Cc3ccccc3)C(=O)O)C2)cn1.
What is the InChIKey of 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is CIUFMJPQPSDNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-22-13-17(11-20-22)23-8-7-16(12-23)21-18(24)10-15(19(25)26)9-14-5-3-2-4-6-14/h2-6,11,13,15-16H,7-10,12H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid?
2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 356.43 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[[1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 155956934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).