(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide

C26H25ClN4O — CID 17384819

IUPAC(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NC1CCCCCC1
InChIInChI=1S/C26H25ClN4O/c27-22-14-12-19(13-15-22)25-21(18-31(30-25)24-10-6-3-7-11-24)16-20(17-28)26(32)29-23-8-4-1-2-5-9-23/h3,6-7,10-16,18,23H,1-2,4-5,8-9H2,(H,29,32)/b20-16-
InChIKeyFYNVGHKXBGNXJL-SILNSSARSA-N
MW444.97 g/mol
LogP5.94
Rot. Bonds5

About (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide

(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide (PubChem CID 17384819) has the molecular formula C26H25ClN4O and a molecular weight of 444.97 g/mol. Its IUPAC name is (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
PubChem CID17384819
Molecular FormulaC26H25ClN4O
Molecular Weight444.97 g/mol
Exact Mass444.17
IUPAC Name(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NC1CCCCCC1
InChIInChI=1S/C26H25ClN4O/c27-22-14-12-19(13-15-22)25-21(18-31(30-25)24-10-6-3-7-11-24)16-20(17-28)26(32)29-23-8-4-1-2-5-9-23/h3,6-7,10-16,18,23H,1-2,4-5,8-9H2,(H,29,32)/b20-16-
InChIKeyFYNVGHKXBGNXJL-SILNSSARSA-N
XLogP5.94
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.97
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 2375584
(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6297702
(Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18806289
(E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 1051856
(Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806551
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27527072
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 44615016
(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259160
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-N-cyclohexylprop-2-enamide
CID 8862067
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44885504
(E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 6073696

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide?
The IUPAC name of (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide (CID 17384819) is (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)NC1CCCCCC1.
What is the InChIKey of (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide?
The InChIKey is FYNVGHKXBGNXJL-SILNSSARSA-N. The full InChI is InChI=1S/C26H25ClN4O/c27-22-14-12-19(13-15-22)25-21(18-31(30-25)24-10-6-3-7-11-24)16-20(17-28)26(32)29-23-8-4-1-2-5-9-23/h3,6-7,10-16,18,23H,1-2,4-5,8-9H2,(H,29,32)/b20-16-.
What are the key properties of (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide?
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide has a molecular weight of 444.97 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide is sourced from PubChem (CID 17384819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).