ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate

C28H22ClN3O3 — CID 22529219

IUPACethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H22ClN3O3/c1-2-34-28(33)22(17-30)16-23-18-32(25-6-4-3-5-7-25)31-27(23)21-10-14-26(15-11-21)35-19-20-8-12-24(29)13-9-20/h3-16,18H,2,19H2,1H3/b22-16-
InChIKeyZNRLOSKXLYUUFB-JWGURIENSA-N
MW483.96 g/mol
LogP6.24
Rot. Bonds8

About ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate

ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 22529219) has the molecular formula C28H22ClN3O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID22529219
Molecular FormulaC28H22ClN3O3
Molecular Weight483.96 g/mol
Exact Mass483.13
IUPAC Nameethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H22ClN3O3/c1-2-34-28(33)22(17-30)16-23-18-32(25-6-4-3-5-7-25)31-27(23)21-10-14-26(15-11-21)35-19-20-8-12-24(29)13-9-20/h3-16,18H,2,19H2,1H3/b22-16-
InChIKeyZNRLOSKXLYUUFB-JWGURIENSA-N
XLogP6.24
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.24
H-Bond Donors ≤ 50
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

ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 4699800
ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 18806133
ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4700462
3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280646
2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3265629
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 6178660
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
(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
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2815116
2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 145432971
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate (CID 22529219) is ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is ZNRLOSKXLYUUFB-JWGURIENSA-N. The full InChI is InChI=1S/C28H22ClN3O3/c1-2-34-28(33)22(17-30)16-23-18-32(25-6-4-3-5-7-25)31-27(23)21-10-14-26(15-11-21)35-19-20-8-12-24(29)13-9-20/h3-16,18H,2,19H2,1H3/b22-16-.
What are the key properties of ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 483.96 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 22529219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).