N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide

C26H19BrClF6N3O — CID 139656147

IUPACN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide
SMILESCC1(c2ccc(C(F)(F)F)cc2)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H19BrClF6N3O/c1-24(16-3-5-17(6-4-16)25(29,30)31)14-37(13-22(38)35-19-9-7-18(27)8-10-19)36-23(24)15-2-11-20(21(28)12-15)26(32,33)34/h2-12H,13-14H2,1H3,(H,35,38)
InChIKeyJOKBPSCSCRIKDF-UHFFFAOYSA-N
MW618.80 g/mol
LogP7.76
Rot. Bonds5

About N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide

N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide (PubChem CID 139656147) has the molecular formula C26H19BrClF6N3O and a molecular weight of 618.80 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide
PubChem CID139656147
Molecular FormulaC26H19BrClF6N3O
Molecular Weight618.80 g/mol
Exact Mass617.03
IUPAC NameN-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide
SMILESCC1(c2ccc(C(F)(F)F)cc2)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H19BrClF6N3O/c1-24(16-3-5-17(6-4-16)25(29,30)31)14-37(13-22(38)35-19-9-7-18(27)8-10-19)36-23(24)15-2-11-20(21(28)12-15)26(32,33)34/h2-12H,13-14H2,1H3,(H,35,38)
InChIKeyJOKBPSCSCRIKDF-UHFFFAOYSA-N
XLogP7.76
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide (CID 139656147) is N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide is CC1(c2ccc(C(F)(F)F)cc2)CN(CC(=O)Nc2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide?
The InChIKey is JOKBPSCSCRIKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrClF6N3O/c1-24(16-3-5-17(6-4-16)25(29,30)31)14-37(13-22(38)35-19-9-7-18(27)8-10-19)36-23(24)15-2-11-20(21(28)12-15)26(32,33)34/h2-12H,13-14H2,1H3,(H,35,38).
What are the key properties of N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide?
N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide has a molecular weight of 618.80 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-[4-(trifluoromethyl)phenyl]-3H-pyrazol-2-yl]acetamide is sourced from PubChem (CID 139656147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).