4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile

C23H23FN6O2 — CID 86301885

IUPAC4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(F)cc1C1C=NN(c2ccc(C(=O)N3CCN(C)C(C)C3)cn2)C1=O
InChIInChI=1S/C23H23FN6O2/c1-14-8-17(10-25)20(24)9-18(14)19-12-27-30(23(19)32)21-5-4-16(11-26-21)22(31)29-7-6-28(3)15(2)13-29/h4-5,8-9,11-12,15,19H,6-7,13H2,1-3H3
InChIKeyJHXTWRFADVGZGG-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.29
Rot. Bonds3

About 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile

4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile (PubChem CID 86301885) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile
PubChem CID86301885
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile
SMILESCc1cc(C#N)c(F)cc1C1C=NN(c2ccc(C(=O)N3CCN(C)C(C)C3)cn2)C1=O
InChIInChI=1S/C23H23FN6O2/c1-14-8-17(10-25)20(24)9-18(14)19-12-27-30(23(19)32)21-5-4-16(11-26-21)22(31)29-7-6-28(3)15(2)13-29/h4-5,8-9,11-12,15,19H,6-7,13H2,1-3H3
InChIKeyJHXTWRFADVGZGG-UHFFFAOYSA-N
XLogP2.29
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile with MolForge

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Related Compounds

4-[1-[5-(4-cyclopropylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile
CID 86300649
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-(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
(3-bromo-4-methylphenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79595257
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 81049506
[3-(3,4-difluoroanilino)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 24791780
(3,4-dimethylpiperazin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103873477
(3,4-dimethylpiperazin-1-yl)-[4-(propylamino)phenyl]methanone
CID 63605486
3H-benzimidazol-5-yl-(3,4-dimethylpiperazin-1-yl)methanone
CID 63605111
(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 172578259

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile?
The IUPAC name of 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile (CID 86301885) is 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile.
What is the SMILES notation for 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile?
The canonical SMILES for 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile is Cc1cc(C#N)c(F)cc1C1C=NN(c2ccc(C(=O)N3CCN(C)C(C)C3)cn2)C1=O.
What is the InChIKey of 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile?
The InChIKey is JHXTWRFADVGZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-14-8-17(10-25)20(24)9-18(14)19-12-27-30(23(19)32)21-5-4-16(11-26-21)22(31)29-7-6-28(3)15(2)13-29/h4-5,8-9,11-12,15,19H,6-7,13H2,1-3H3.
What are the key properties of 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile?
4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile has a molecular weight of 434.48 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(3,4-dimethylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]-2-fluoro-5-methylbenzonitrile is sourced from PubChem (CID 86301885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).