(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile

C22H18N4O4 — CID 126386906

IUPAC(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)n1
InChIInChI=1S/C22H18N4O4/c1-15-10-16(2)25(24-15)22(27)19(13-23)11-18-4-3-5-21(12-18)30-14-17-6-8-20(9-7-17)26(28)29/h3-12H,14H2,1-2H3/b19-11+
InChIKeyZYHFAXRRPYRGHZ-YBFXNURJSA-N
MW402.41 g/mol
LogP4.23
Rot. Bonds6

About (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile

(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 126386906) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID126386906
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)n1
InChIInChI=1S/C22H18N4O4/c1-15-10-16(2)25(24-15)22(27)19(13-23)11-18-4-3-5-21(12-18)30-14-17-6-8-20(9-7-17)26(28)29/h3-12H,14H2,1-2H3/b19-11+
InChIKeyZYHFAXRRPYRGHZ-YBFXNURJSA-N
XLogP4.23
TPSA111.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 21381550
(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126383239
(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126385934
2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994154
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
(Z)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 44665646
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
(Z)-3-(2,4-diethoxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382500
(Z)-2-cyano-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393186
(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126387429
(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126374913

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile (CID 126386906) is (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is Cc1cc(C)n(C(=O)/C(C#N)=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)n1.
What is the InChIKey of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is ZYHFAXRRPYRGHZ-YBFXNURJSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-15-10-16(2)25(24-15)22(27)19(13-23)11-18-4-3-5-21(12-18)30-14-17-6-8-20(9-7-17)26(28)29/h3-12H,14H2,1-2H3/b19-11+.
What are the key properties of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile?
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 402.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 126386906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).