(E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile

C20H16N4O4 — CID 18807161

IUPAC(E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C\c2cn[nH]c2-c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H16N4O4/c1-27-18-7-6-13(10-19(18)28-2)15(11-21)8-16-12-22-23-20(16)14-4-3-5-17(9-14)24(25)26/h3-10,12H,1-2H3,(H,22,23)/b15-8-
InChIKeyYJCLBOLYCIGGNJ-NVNXTCNLSA-N
MW376.37 g/mol
LogP4.07
Rot. Bonds6

About (E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile

(E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile (PubChem CID 18807161) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is (E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
PubChem CID18807161
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name(E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C\c2cn[nH]c2-c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H16N4O4/c1-27-18-7-6-13(10-19(18)28-2)15(11-21)8-16-12-22-23-20(16)14-4-3-5-17(9-14)24(25)26/h3-10,12H,1-2H3,(H,22,23)/b15-8-
InChIKeyYJCLBOLYCIGGNJ-NVNXTCNLSA-N
XLogP4.07
TPSA114.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
CID 18807285
(Z)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
CID 18824001
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 135533808
4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
CID 7366998
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4223577
3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 5036240
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile (CID 18807161) is (E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile is COc1ccc(/C(C#N)=C\c2cn[nH]c2-c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile?
The InChIKey is YJCLBOLYCIGGNJ-NVNXTCNLSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-27-18-7-6-13(10-19(18)28-2)15(11-21)8-16-12-22-23-20(16)14-4-3-5-17(9-14)24(25)26/h3-10,12H,1-2H3,(H,22,23)/b15-8-.
What are the key properties of (E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile?
(E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile has a molecular weight of 376.37 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 18807161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).