4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one

C22H28Cl2N4O — CID 72685320

IUPAC4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one
SMILESCC(C)(C)C1CC(=Cc2cnn(CCCl)c2)C(=O)C(=Cc2cnn(CCCl)c2)C1
InChIInChI=1S/C22H28Cl2N4O/c1-22(2,3)20-10-18(8-16-12-25-27(14-16)6-4-23)21(29)19(11-20)9-17-13-26-28(15-17)7-5-24/h8-9,12-15,20H,4-7,10-11H2,1-3H3
InChIKeyJPFYZZOARXSKDK-UHFFFAOYSA-N
MW435.40 g/mol
LogP5.05
Rot. Bonds6

About 4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one

4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one (PubChem CID 72685320) has the molecular formula C22H28Cl2N4O and a molecular weight of 435.40 g/mol. Its IUPAC name is 4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one
PubChem CID72685320
Molecular FormulaC22H28Cl2N4O
Molecular Weight435.40 g/mol
Exact Mass434.16
IUPAC Name4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one
SMILESCC(C)(C)C1CC(=Cc2cnn(CCCl)c2)C(=O)C(=Cc2cnn(CCCl)c2)C1
InChIInChI=1S/C22H28Cl2N4O/c1-22(2,3)20-10-18(8-16-12-25-27(14-16)6-4-23)21(29)19(11-20)9-17-13-26-28(15-17)7-5-24/h8-9,12-15,20H,4-7,10-11H2,1-3H3
InChIKeyJPFYZZOARXSKDK-UHFFFAOYSA-N
XLogP5.05
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one (CID 72685320) is 4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one is CC(C)(C)C1CC(=Cc2cnn(CCCl)c2)C(=O)C(=Cc2cnn(CCCl)c2)C1.
What is the InChIKey of 4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one?
The InChIKey is JPFYZZOARXSKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O/c1-22(2,3)20-10-18(8-16-12-25-27(14-16)6-4-23)21(29)19(11-20)9-17-13-26-28(15-17)7-5-24/h8-9,12-15,20H,4-7,10-11H2,1-3H3.
What are the key properties of 4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one?
4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one has a molecular weight of 435.40 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-bis[[1-(2-chloroethyl)pyrazol-4-yl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 72685320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).