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

C22H18ClN3O2 — CID 126383239

IUPAC(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2ccccc2OCc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H18ClN3O2/c1-15-11-16(2)26(25-15)22(27)19(13-24)12-18-5-3-4-6-21(18)28-14-17-7-9-20(23)10-8-17/h3-12H,14H2,1-2H3/b19-12+
InChIKeyRDNGSOXZYFKFFA-XDHOZWIPSA-N
MW391.86 g/mol
LogP4.98
Rot. Bonds5

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

(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile (PubChem CID 126383239) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
PubChem CID126383239
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2ccccc2OCc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H18ClN3O2/c1-15-11-16(2)26(25-15)22(27)19(13-24)12-18-5-3-4-6-21(18)28-14-17-7-9-20(23)10-8-17/h3-12H,14H2,1-2H3/b19-12+
InChIKeyRDNGSOXZYFKFFA-XDHOZWIPSA-N
XLogP4.98
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.98
H-Bond Donors ≤ 50
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

(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126389334
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile
CID 126393216
(Z)-3-(2,4-diethoxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382500
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126386906
(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126387429
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 171156894
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519
(Z)-3-[2-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382364
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 4288753
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 126384661

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile (CID 126383239) is (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile is Cc1cc(C)n(C(=O)/C(C#N)=C/c2ccccc2OCc2ccc(Cl)cc2)n1.
What is the InChIKey of (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The InChIKey is RDNGSOXZYFKFFA-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-15-11-16(2)26(25-15)22(27)19(13-24)12-18-5-3-4-6-21(18)28-14-17-7-9-20(23)10-8-17/h3-12H,14H2,1-2H3/b19-12+.
What are the key properties of (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile has a molecular weight of 391.86 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126383239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).