(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C21H18N4O3 — CID 2332925

IUPAC(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(N)=O)cc1OC
InChIInChI=1S/C21H18N4O3/c1-27-18-9-8-14(11-19(18)28-2)20-16(10-15(12-22)21(23)26)13-25(24-20)17-6-4-3-5-7-17/h3-11,13H,1-2H3,(H2,23,26)/b15-10-
InChIKeyURNNUKJALGRSLH-GDNBJRDFSA-N
MW374.40 g/mol
LogP2.95
Rot. Bonds6

About (Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2332925) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID2332925
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(N)=O)cc1OC
InChIInChI=1S/C21H18N4O3/c1-27-18-9-8-14(11-19(18)28-2)20-16(10-15(12-22)21(23)26)13-25(24-20)17-6-4-3-5-7-17/h3-11,13H,1-2H3,(H2,23,26)/b15-10-
InChIKeyURNNUKJALGRSLH-GDNBJRDFSA-N
XLogP2.95
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 4990557
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2424458
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807122
(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393024
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4700462
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 4683709

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2332925) is (Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(N)=O)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is URNNUKJALGRSLH-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-27-18-9-8-14(11-19(18)28-2)20-16(10-15(12-22)21(23)26)13-25(24-20)17-6-4-3-5-7-17/h3-11,13H,1-2H3,(H2,23,26)/b15-10-.
What are the key properties of (Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 374.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2332925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).