(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide

C33H26N4O2 — CID 6178660

IUPAC(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C33H26N4O2/c34-21-28(33(38)35-22-25-10-4-1-5-11-25)20-29-23-37(30-14-8-3-9-15-30)36-32(29)27-16-18-31(19-17-27)39-24-26-12-6-2-7-13-26/h1-20,23H,22,24H2,(H,35,38)/b28-20+
InChIKeyZGVGONXHBOYIRJ-VFCFBJKWSA-N
MW510.60 g/mol
LogP6.34
Rot. Bonds9

About (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide

(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 6178660) has the molecular formula C33H26N4O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
PubChem CID6178660
Molecular FormulaC33H26N4O2
Molecular Weight510.60 g/mol
Exact Mass510.21
IUPAC Name(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C33H26N4O2/c34-21-28(33(38)35-22-25-10-4-1-5-11-25)20-29-23-37(30-14-8-3-9-15-30)36-32(29)27-16-18-31(19-17-27)39-24-26-12-6-2-7-13-26/h1-20,23H,22,24H2,(H,35,38)/b28-20+
InChIKeyZGVGONXHBOYIRJ-VFCFBJKWSA-N
XLogP6.34
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 6011759
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 34308296
2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3265629
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700033
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 2139820
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
(E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18829966
(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 22529236
2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 3265636
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 3693505
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide (CID 6178660) is (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is ZGVGONXHBOYIRJ-VFCFBJKWSA-N. The full InChI is InChI=1S/C33H26N4O2/c34-21-28(33(38)35-22-25-10-4-1-5-11-25)20-29-23-37(30-14-8-3-9-15-30)36-32(29)27-16-18-31(19-17-27)39-24-26-12-6-2-7-13-26/h1-20,23H,22,24H2,(H,35,38)/b28-20+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 510.60 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 6178660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).