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

C24H25FN6O2 — CID 86300796

IUPAC4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile
SMILESCCN1CCN(C(=O)c2ccc(N3N=CC(c4ccc(C#N)c(F)c4C)C3=O)nc2)C[C@@H]1C
InChIInChI=1S/C24H25FN6O2/c1-4-29-9-10-30(14-15(29)2)23(32)18-6-8-21(27-12-18)31-24(33)20(13-28-31)19-7-5-17(11-26)22(25)16(19)3/h5-8,12-13,15,20H,4,9-10,14H2,1-3H3/t15-,20?/m0/s1
InChIKeyLYWCELPYPSOMCF-OOJLDXBWSA-N
MW448.50 g/mol
LogP2.68
Rot. Bonds4

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

4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile (PubChem CID 86300796) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile
PubChem CID86300796
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile
SMILESCCN1CCN(C(=O)c2ccc(N3N=CC(c4ccc(C#N)c(F)c4C)C3=O)nc2)C[C@@H]1C
InChIInChI=1S/C24H25FN6O2/c1-4-29-9-10-30(14-15(29)2)23(32)18-6-8-21(27-12-18)31-24(33)20(13-28-31)19-7-5-17(11-26)22(25)16(19)3/h5-8,12-13,15,20H,4,9-10,14H2,1-3H3/t15-,20?/m0/s1
InChIKeyLYWCELPYPSOMCF-OOJLDXBWSA-N
XLogP2.68
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-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-[(3R)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-3-methylbenzonitrile
CID 86301561
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
(4-ethyl-3-methylpiperazin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115764496
3-amino-2-(4-cyano-3-fluoro-2-methylphenyl)-N-[5-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]-2-pyridinyl]prop-2-enamide
CID 147793188
(4-ethyl-3-methylpiperazin-1-yl)-(2-fluoro-6-hydroxyphenyl)methanone
CID 104918307
[5-chloro-6-(methylamino)-3-pyridinyl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63604961
(3-amino-4-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 105070126
(4-ethyl-3-methylpiperazin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299105

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile?
The IUPAC name of 4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile (CID 86300796) is 4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile?
The canonical SMILES for 4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile is CCN1CCN(C(=O)c2ccc(N3N=CC(c4ccc(C#N)c(F)c4C)C3=O)nc2)C[C@@H]1C.
What is the InChIKey of 4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile?
The InChIKey is LYWCELPYPSOMCF-OOJLDXBWSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-4-29-9-10-30(14-15(29)2)23(32)18-6-8-21(27-12-18)31-24(33)20(13-28-31)19-7-5-17(11-26)22(25)16(19)3/h5-8,12-13,15,20H,4,9-10,14H2,1-3H3/t15-,20?/m0/s1.
What are the key properties of 4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile?
4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile has a molecular weight of 448.50 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[(3S)-4-ethyl-3-methylpiperazine-1-carbonyl]-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 86300796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).