N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide

C20H21BrClN3OS — CID 19852307

IUPACN-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide
SMILESCCCSC1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H21BrClN3OS/c1-3-11-27-20(2)13-25(19(26)23-17-6-4-5-15(21)12-17)24-18(20)14-7-9-16(22)10-8-14/h4-10,12H,3,11,13H2,1-2H3,(H,23,26)
InChIKeyJYNVDTHQWPJQSY-UHFFFAOYSA-N
MW466.83 g/mol
LogP6.26
Rot. Bonds5

About N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide

N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide (PubChem CID 19852307) has the molecular formula C20H21BrClN3OS and a molecular weight of 466.83 g/mol. Its IUPAC name is N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide
PubChem CID19852307
Molecular FormulaC20H21BrClN3OS
Molecular Weight466.83 g/mol
Exact Mass465.03
IUPAC NameN-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide
SMILESCCCSC1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H21BrClN3OS/c1-3-11-27-20(2)13-25(19(26)23-17-6-4-5-15(21)12-17)24-18(20)14-7-9-16(22)10-8-14/h4-10,12H,3,11,13H2,1-2H3,(H,23,26)
InChIKeyJYNVDTHQWPJQSY-UHFFFAOYSA-N
XLogP6.26
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.83
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide (CID 19852307) is N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide is CCCSC1(C)CN(C(=O)Nc2cccc(Br)c2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide?
The InChIKey is JYNVDTHQWPJQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3OS/c1-3-11-27-20(2)13-25(19(26)23-17-6-4-5-15(21)12-17)24-18(20)14-7-9-16(22)10-8-14/h4-10,12H,3,11,13H2,1-2H3,(H,23,26).
What are the key properties of N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide?
N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide has a molecular weight of 466.83 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5-(4-chlorophenyl)-4-methyl-4-propylsulfanyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).