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

C29H26N4O2 — CID 34308296

IUPAC(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C29H26N4O2/c1-2-17-35-27-15-13-23(14-16-27)28-25(21-33(32-28)26-11-7-4-8-12-26)18-24(19-30)29(34)31-20-22-9-5-3-6-10-22/h3-16,18,21H,2,17,20H2,1H3,(H,31,34)/b24-18+
InChIKeyHCQJLIWYEYSGMF-HKOYGPOVSA-N
MW462.55 g/mol
LogP5.55
Rot. Bonds9

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

(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 34308296) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
PubChem CID34308296
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C29H26N4O2/c1-2-17-35-27-15-13-23(14-16-27)28-25(21-33(32-28)26-11-7-4-8-12-26)18-24(19-30)29(34)31-20-22-9-5-3-6-10-22/h3-16,18,21H,2,17,20H2,1H3,(H,31,34)/b24-18+
InChIKeyHCQJLIWYEYSGMF-HKOYGPOVSA-N
XLogP5.55
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.55
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-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 6178660
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 2139820
(E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 6011759
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6297702
2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3265629
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 44615239
(E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18829966
(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6522055
3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 4700489
(E)-2-cyano-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 40872890

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide (CID 34308296) is (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is HCQJLIWYEYSGMF-HKOYGPOVSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-2-17-35-27-15-13-23(14-16-27)28-25(21-33(32-28)26-11-7-4-8-12-26)18-24(19-30)29(34)31-20-22-9-5-3-6-10-22/h3-16,18,21H,2,17,20H2,1H3,(H,31,34)/b24-18+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 462.55 g/mol, XLogP of 5.55, 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-propoxyphenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 34308296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).