(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide

C30H30N4O — CID 18806358

IUPAC(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1
InChIInChI=1S/C30H30N4O/c31-18-25(29(35)32-19-21-7-3-1-4-8-21)14-26-20-34(27-9-5-2-6-10-27)33-28(26)30-15-22-11-23(16-30)13-24(12-22)17-30/h1-10,14,20,22-24H,11-13,15-17,19H2,(H,32,35)/b25-14-
InChIKeyQYZZHFXKZFKIBG-QFEZKATASA-N
MW462.60 g/mol
LogP5.56
Rot. Bonds6

About (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide

(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide (PubChem CID 18806358) has the molecular formula C30H30N4O and a molecular weight of 462.60 g/mol. Its IUPAC name is (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide
PubChem CID18806358
Molecular FormulaC30H30N4O
Molecular Weight462.60 g/mol
Exact Mass462.24
IUPAC Name(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide
SMILESN#C/C(=C/c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1
InChIInChI=1S/C30H30N4O/c31-18-25(29(35)32-19-21-7-3-1-4-8-21)14-26-20-34(27-9-5-2-6-10-27)33-28(26)30-15-22-11-23(16-30)13-24(12-22)17-30/h1-10,14,20,22-24H,11-13,15-17,19H2,(H,32,35)/b25-14-
InChIKeyQYZZHFXKZFKIBG-QFEZKATASA-N
XLogP5.56
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.56
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

3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4700318
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 6178660
(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 18806366
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 34308296
N-benzyl-2-cyano-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 76858246
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 6011759
(E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18829966
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(Z)-N-benzyl-3-[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 94844520

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide (CID 18806358) is (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide is N#C/C(=C/c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccccc1.
What is the InChIKey of (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide?
The InChIKey is QYZZHFXKZFKIBG-QFEZKATASA-N. The full InChI is InChI=1S/C30H30N4O/c31-18-25(29(35)32-19-21-7-3-1-4-8-21)14-26-20-34(27-9-5-2-6-10-27)33-28(26)30-15-22-11-23(16-30)13-24(12-22)17-30/h1-10,14,20,22-24H,11-13,15-17,19H2,(H,32,35)/b25-14-.
What are the key properties of (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide?
(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide has a molecular weight of 462.60 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-N-benzyl-2-cyanoprop-2-enamide is sourced from PubChem (CID 18806358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).