4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one

C24H28FN5O3 — CID 137285095

IUPAC4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESC/N=C/C1=C(F)C(C)=C(c2c[nH]n(-c3ccc(C(=O)N4CCC(OC)CC4)cn3)c2=O)CC1
InChIInChI=1S/C24H28FN5O3/c1-15-19(6-4-16(12-26-2)22(15)25)20-14-28-30(24(20)32)21-7-5-17(13-27-21)23(31)29-10-8-18(33-3)9-11-29/h5,7,12-14,18,28H,4,6,8-11H2,1-3H3/b26-12+
InChIKeyKISJBMLIJXKOCL-RPPGKUMJSA-N
MW453.52 g/mol
LogP3.30
Rot. Bonds5

About 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one

4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one (PubChem CID 137285095) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one
PubChem CID137285095
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC Name4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one
SMILESC/N=C/C1=C(F)C(C)=C(c2c[nH]n(-c3ccc(C(=O)N4CCC(OC)CC4)cn3)c2=O)CC1
InChIInChI=1S/C24H28FN5O3/c1-15-19(6-4-16(12-26-2)22(15)25)20-14-28-30(24(20)32)21-7-5-17(13-27-21)23(31)29-10-8-18(33-3)9-11-29/h5,7,12-14,18,28H,4,6,8-11H2,1-3H3/b26-12+
InChIKeyKISJBMLIJXKOCL-RPPGKUMJSA-N
XLogP3.30
TPSA92.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one 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

[1-[6-[4-(4-cyano-2-methylphenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carbonyl]pyrrolidin-3-yl]methylidene-dimethylazanium
CID 123729829
[6-[4-(4-fluorophenoxy)piperidin-1-yl]-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 133345853
3-[5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 67380784
4-(6-amino-2,7-dimethyl-1H-azepin-3-yl)-2-[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one
CID 135129984
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
(3-bromo-4-fluorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103706547
(4-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 63189041
(4-methoxypiperidin-1-yl)-(5-methyl-6-piperazin-1-yl-3-pyridinyl)methanone
CID 141343812
N'-hydroxy-4-(4-methoxypiperidine-1-carbonyl)benzenecarboximidamide
CID 43373259
(3R)-4-methyl-3-[5-[4-(4-methylphenoxy)piperidine-1-carbonyl]-2-pyridinyl]pyrrolidin-2-one
CID 141370613
6-(3-methoxypyrrolidine-1-carbonyl)pyridine-3-carboxylic acid
CID 103536805
methyl 1-(6-fluoropyridine-3-carbonyl)piperidine-4-carboxylate
CID 63973141

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one (CID 137285095) is 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one is C/N=C/C1=C(F)C(C)=C(c2c[nH]n(-c3ccc(C(=O)N4CCC(OC)CC4)cn3)c2=O)CC1.
What is the InChIKey of 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one?
The InChIKey is KISJBMLIJXKOCL-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-15-19(6-4-16(12-26-2)22(15)25)20-14-28-30(24(20)32)21-7-5-17(13-27-21)23(31)29-10-8-18(33-3)9-11-29/h5,7,12-14,18,28H,4,6,8-11H2,1-3H3/b26-12+.
What are the key properties of 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one?
4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one has a molecular weight of 453.52 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-2-methyl-4-(methyliminomethyl)cyclohexa-1,3-dien-1-yl]-2-[5-(4-methoxypiperidine-1-carbonyl)-2-pyridinyl]-1H-pyrazol-3-one is sourced from PubChem (CID 137285095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).