4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile

C24H26N6O2 — CID 86301561

IUPAC4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile
SMILESCCN1CCN(C(=O)c2ccc(N3N=CC(c4ccc(C#N)cc4C)C3=O)nc2)C[C@H]1C
InChIInChI=1S/C24H26N6O2/c1-4-28-9-10-29(15-17(28)3)23(31)19-6-8-22(26-13-19)30-24(32)21(14-27-30)20-7-5-18(12-25)11-16(20)2/h5-8,11,13-14,17,21H,4,9-10,15H2,1-3H3/t17-,21?/m1/s1
InChIKeyIRWKKDOJGIQARB-OQHSHRKDSA-N
MW430.51 g/mol
LogP2.54
Rot. Bonds4

About 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile

4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile (PubChem CID 86301561) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile
PubChem CID86301561
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile
SMILESCCN1CCN(C(=O)c2ccc(N3N=CC(c4ccc(C#N)cc4C)C3=O)nc2)C[C@H]1C
InChIInChI=1S/C24H26N6O2/c1-4-28-9-10-29(15-17(28)3)23(31)19-6-8-22(26-13-19)30-24(32)21(14-27-30)20-7-5-18(12-25)11-16(20)2/h5-8,11,13-14,17,21H,4,9-10,15H2,1-3H3/t17-,21?/m1/s1
InChIKeyIRWKKDOJGIQARB-OQHSHRKDSA-N
XLogP2.54
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[1-[5-(4-ethyl-3-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile
CID 86300797
4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile
CID 86300796
4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile
CID 86301885
4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile
CID 86300649
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile
CID 86302039
[1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium
CID 123729829
[5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63604961
4-[(3S)-4-(6-cyclopropylpyridine-3-carbonyl)-3-methylpiperazin-1-yl]sulfonyl-3-methylbenzonitrile
CID 59161370
6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 141246633
N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide
CID 166322147
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-2-methylbenzamide
CID 70872642

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile (CID 86301561) is 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile is CCN1CCN(C(=O)c2ccc(N3N=CC(c4ccc(C#N)cc4C)C3=O)nc2)C[C@H]1C.
What is the InChIKey of 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile?
The InChIKey is IRWKKDOJGIQARB-OQHSHRKDSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-4-28-9-10-29(15-17(28)3)23(31)19-6-8-22(26-13-19)30-24(32)21(14-27-30)20-7-5-18(12-25)11-16(20)2/h5-8,11,13-14,17,21H,4,9-10,15H2,1-3H3/t17-,21?/m1/s1.
What are the key properties of 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile?
4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile has a molecular weight of 430.51 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 86301561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).