5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C28H22ClN5O2 — CID 5289712

IUPAC5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCCOc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C28H22ClN5O2/c1-2-35-26-15-20(10-13-25(26)36-18-19-8-11-22(29)12-9-19)14-21(16-30)27-24(17-31)28(32)34(33-27)23-6-4-3-5-7-23/h3-15H,2,18,32H2,1H3/b21-14+
InChIKeyNJVTXSVPEUEKGI-KGENOOAVSA-N
MW495.97 g/mol
LogP6.02
Rot. Bonds8

About 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5289712) has the molecular formula C28H22ClN5O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5289712
Molecular FormulaC28H22ClN5O2
Molecular Weight495.97 g/mol
Exact Mass495.15
IUPAC Name5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCCOc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C28H22ClN5O2/c1-2-35-26-15-20(10-13-25(26)36-18-19-8-11-22(29)12-9-19)14-21(16-30)27-24(17-31)28(32)34(33-27)23-6-4-3-5-7-23/h3-15H,2,18,32H2,1H3/b21-14+
InChIKeyNJVTXSVPEUEKGI-KGENOOAVSA-N
XLogP6.02
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5289712) is 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is CCOc1cc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is NJVTXSVPEUEKGI-KGENOOAVSA-N. The full InChI is InChI=1S/C28H22ClN5O2/c1-2-35-26-15-20(10-13-25(26)36-18-19-8-11-22(29)12-9-19)14-21(16-30)27-24(17-31)28(32)34(33-27)23-6-4-3-5-7-23/h3-15H,2,18,32H2,1H3/b21-14+.
What are the key properties of 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 495.97 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5289712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).