4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid

C19H22N4O3 — CID 40777558

IUPAC4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
SMILESCc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCC(=O)O)C1
InChIInChI=1S/C19H22N4O3/c1-12-19(13(2)23(22-12)16-5-3-4-10-20-16)14-6-7-15(11-14)21-17(24)8-9-18(25)26/h3-7,10,14-15H,8-9,11H2,1-2H3,(H,21,24)(H,25,26)/t14-,15-/m1/s1
InChIKeyMCYBVOGRPLOJLV-HUUCEWRRSA-N
MW354.41 g/mol
LogP2.28
Rot. Bonds6

About 4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid

4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid (PubChem CID 40777558) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
PubChem CID40777558
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
SMILESCc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCC(=O)O)C1
InChIInChI=1S/C19H22N4O3/c1-12-19(13(2)23(22-12)16-5-3-4-10-20-16)14-6-7-15(11-14)21-17(24)8-9-18(25)26/h3-7,10,14-15H,8-9,11H2,1-2H3,(H,21,24)(H,25,26)/t14-,15-/m1/s1
InChIKeyMCYBVOGRPLOJLV-HUUCEWRRSA-N
XLogP2.28
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid (CID 40777558) is 4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid is Cc1nn(-c2ccccn2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The InChIKey is MCYBVOGRPLOJLV-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-19(13(2)23(22-12)16-5-3-4-10-20-16)14-6-7-15(11-14)21-17(24)8-9-18(25)26/h3-7,10,14-15H,8-9,11H2,1-2H3,(H,21,24)(H,25,26)/t14-,15-/m1/s1.
What are the key properties of 4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4S)-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 40777558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).