N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide

C36H43ClFN3O2 — CID 3892468

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccccc2Cl)c(C(C)(C)CC)c1
InChIInChI=1S/C36H43ClFN3O2/c1-7-35(3,4)26-17-20-33(28(23-26)36(5,6)8-2)43-22-12-11-21-39-34(42)32-24-30(25-15-18-27(38)19-16-25)40-41(32)31-14-10-9-13-29(31)37/h9-10,13-20,23-24H,7-8,11-12,21-22H2,1-6H3,(H,39,42)
InChIKeyVSRSHPHKNWQJMM-UHFFFAOYSA-N
MW604.21 g/mol
LogP9.30
Rot. Bonds13

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide (PubChem CID 3892468) has the molecular formula C36H43ClFN3O2 and a molecular weight of 604.21 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
PubChem CID3892468
Molecular FormulaC36H43ClFN3O2
Molecular Weight604.21 g/mol
Exact Mass603.30
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccccc2Cl)c(C(C)(C)CC)c1
InChIInChI=1S/C36H43ClFN3O2/c1-7-35(3,4)26-17-20-33(28(23-26)36(5,6)8-2)43-22-12-11-21-39-34(42)32-24-30(25-15-18-27(38)19-16-25)40-41(32)31-14-10-9-13-29(31)37/h9-10,13-20,23-24H,7-8,11-12,21-22H2,1-6H3,(H,39,42)
InChIKeyVSRSHPHKNWQJMM-UHFFFAOYSA-N
XLogP9.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.21
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide (CID 3892468) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccccc2Cl)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
The InChIKey is VSRSHPHKNWQJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43ClFN3O2/c1-7-35(3,4)26-17-20-33(28(23-26)36(5,6)8-2)43-22-12-11-21-39-34(42)32-24-30(25-15-18-27(38)19-16-25)40-41(32)31-14-10-9-13-29(31)37/h9-10,13-20,23-24H,7-8,11-12,21-22H2,1-6H3,(H,39,42).
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide has a molecular weight of 604.21 g/mol, XLogP of 9.30, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-(2-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3892468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).