1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine

C29H30N4O4S — CID 23856063

IUPAC1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccc(OC)cc2S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C29H30N4O4S/c1-36-25-13-11-22(12-14-25)29-23(21-33(31-29)24-9-5-3-6-10-24)20-30-27-16-15-26(37-2)19-28(27)38(34,35)32-17-7-4-8-18-32/h3,5-6,9-16,19-21H,4,7-8,17-18H2,1-2H3/b30-20+
InChIKeyRPWODPXMIKPYEE-TWKHWXDSSA-N
MW530.65 g/mol
LogP5.48
Rot. Bonds8

About 1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine

1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine (PubChem CID 23856063) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine
PubChem CID23856063
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC Name1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccc(OC)cc2S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C29H30N4O4S/c1-36-25-13-11-22(12-14-25)29-23(21-33(31-29)24-9-5-3-6-10-24)20-30-27-16-15-26(37-2)19-28(27)38(34,35)32-17-7-4-8-18-32/h3,5-6,9-16,19-21H,4,7-8,17-18H2,1-2H3/b30-20+
InChIKeyRPWODPXMIKPYEE-TWKHWXDSSA-N
XLogP5.48
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)-1-(4-phenylphenyl)methanimine
CID 23792525
1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-piperidin-1-ylphenyl)methanimine
CID 23966319
(E)-N-(4,6-dimethylpyrimidin-2-yl)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanimine
CID 21236377
1,3-diphenyl-4-pyrrolidin-1-ylsulfonylpyrazole
CID 42348986
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,1-diphenylmethanimine
CID 2488828
N-[[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2356901
3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6900956
diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
CID 2360920
2-fluoro-N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9236351
N-(3-methoxyphenyl)-N'-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 51061241
N-[[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 2423837
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1H-benzimidazol-2-amine
CID 4221591

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine?
The IUPAC name of 1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine (CID 23856063) is 1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine?
The canonical SMILES for 1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccc(OC)cc2S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine?
The InChIKey is RPWODPXMIKPYEE-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-36-25-13-11-22(12-14-25)29-23(21-33(31-29)24-9-5-3-6-10-24)20-30-27-16-15-26(37-2)19-28(27)38(34,35)32-17-7-4-8-18-32/h3,5-6,9-16,19-21H,4,7-8,17-18H2,1-2H3/b30-20+.
What are the key properties of 1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine?
1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine has a molecular weight of 530.65 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)methanimine is sourced from PubChem (CID 23856063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).