N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide

C24H26BrClF3N3O2S — CID 19852286

IUPACN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
SMILESCOCN(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C24H26BrClF3N3O2S/c1-23(11-4-12-35-3)14-32(22(33)31(15-34-2)18-8-6-17(25)7-9-18)30-21(23)16-5-10-19(20(26)13-16)24(27,28)29/h5-10,13H,4,11-12,14-15H2,1-3H3
InChIKeyOHAJOAYEMAZUDC-UHFFFAOYSA-N
MW592.91 g/mol
LogP7.52
Rot. Bonds8

About N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide

N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (PubChem CID 19852286) has the molecular formula C24H26BrClF3N3O2S and a molecular weight of 592.91 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
PubChem CID19852286
Molecular FormulaC24H26BrClF3N3O2S
Molecular Weight592.91 g/mol
Exact Mass591.06
IUPAC NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide
SMILESCOCN(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C24H26BrClF3N3O2S/c1-23(11-4-12-35-3)14-32(22(33)31(15-34-2)18-8-6-17(25)7-9-18)30-21(23)16-5-10-19(20(26)13-16)24(27,28)29/h5-10,13H,4,11-12,14-15H2,1-3H3
InChIKeyOHAJOAYEMAZUDC-UHFFFAOYSA-N
XLogP7.52
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide (CID 19852286) is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is COCN(C(=O)N1CC(C)(CCCSC)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
The InChIKey is OHAJOAYEMAZUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClF3N3O2S/c1-23(11-4-12-35-3)14-32(22(33)31(15-34-2)18-8-6-17(25)7-9-18)30-21(23)16-5-10-19(20(26)13-16)24(27,28)29/h5-10,13H,4,11-12,14-15H2,1-3H3.
What are the key properties of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide has a molecular weight of 592.91 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).