4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one

C37H30N6O — CID 4201964

IUPAC4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one
SMILESCC1CC(=Cc2cn(-c3ccccc3)nc2-c2cccnc2)C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccnc2)C1
InChIInChI=1S/C37H30N6O/c1-26-18-29(20-31-24-42(33-12-4-2-5-13-33)40-35(31)27-10-8-16-38-22-27)37(44)30(19-26)21-32-25-43(34-14-6-3-7-15-34)41-36(32)28-11-9-17-39-23-28/h2-17,20-26H,18-19H2,1H3
InChIKeyRZPKJFQZJLUNSL-UHFFFAOYSA-N
MW574.69 g/mol
LogP7.65
Rot. Bonds6

About 4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one

4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one (PubChem CID 4201964) has the molecular formula C37H30N6O and a molecular weight of 574.69 g/mol. Its IUPAC name is 4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one
PubChem CID4201964
Molecular FormulaC37H30N6O
Molecular Weight574.69 g/mol
Exact Mass574.25
IUPAC Name4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one
SMILESCC1CC(=Cc2cn(-c3ccccc3)nc2-c2cccnc2)C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccnc2)C1
InChIInChI=1S/C37H30N6O/c1-26-18-29(20-31-24-42(33-12-4-2-5-13-33)40-35(31)27-10-8-16-38-22-27)37(44)30(19-26)21-32-25-43(34-14-6-3-7-15-34)41-36(32)28-11-9-17-39-23-28/h2-17,20-26H,18-19H2,1H3
InChIKeyRZPKJFQZJLUNSL-UHFFFAOYSA-N
XLogP7.65
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(5Z)-3-ethyl-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2316502
N-cyclohexyl-N-methyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 4784426
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
3-(4-chloro-1-phenylpyrazol-3-yl)pyridine
CID 141352949
(E)-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 166379826
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 31716696
N-[(Z)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 92504518
1-(4-iodophenyl)-3-pyridin-3-ylpyrazole-4-carbaldehyde
CID 59177849
(5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18805046
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The IUPAC name of 4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one (CID 4201964) is 4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for 4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one is CC1CC(=Cc2cn(-c3ccccc3)nc2-c2cccnc2)C(=O)C(=Cc2cn(-c3ccccc3)nc2-c2cccnc2)C1.
What is the InChIKey of 4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one?
The InChIKey is RZPKJFQZJLUNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N6O/c1-26-18-29(20-31-24-42(33-12-4-2-5-13-33)40-35(31)27-10-8-16-38-22-27)37(44)30(19-26)21-32-25-43(34-14-6-3-7-15-34)41-36(32)28-11-9-17-39-23-28/h2-17,20-26H,18-19H2,1H3.
What are the key properties of 4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one?
4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one has a molecular weight of 574.69 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 4201964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).