(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C29H29N3O2S — CID 18806366

IUPAC(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H29N3O2S/c1-20-7-9-26(10-8-20)35(33,34)27(18-30)14-24-19-32(25-5-3-2-4-6-25)31-28(24)29-15-21-11-22(16-29)13-23(12-21)17-29/h2-10,14,19,21-23H,11-13,15-17H2,1H3/b27-14-
InChIKeyMRQCYUVWNFDABV-VYYCAZPPSA-N
MW483.64 g/mol
LogP5.99
Rot. Bonds5

About (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 18806366) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID18806366
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C29H29N3O2S/c1-20-7-9-26(10-8-20)35(33,34)27(18-30)14-24-19-32(25-5-3-2-4-6-25)31-28(24)29-15-21-11-22(16-29)13-23(12-21)17-29/h2-10,14,19,21-23H,11-13,15-17H2,1H3/b27-14-
InChIKeyMRQCYUVWNFDABV-VYYCAZPPSA-N
XLogP5.99
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 18806366) is (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is MRQCYUVWNFDABV-VYYCAZPPSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-20-7-9-26(10-8-20)35(33,34)27(18-30)14-24-19-32(25-5-3-2-4-6-25)31-28(24)29-15-21-11-22(16-29)13-23(12-21)17-29/h2-10,14,19,21-23H,11-13,15-17H2,1H3/b27-14-.
What are the key properties of (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
(Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 483.64 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 18806366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).