1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide

C19H15BrF3N3O2 — CID 164577938

IUPAC1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C19H15BrF3N3O2/c1-12-9-17(25-26(12)11-13-3-2-4-14(20)10-13)18(27)24-15-5-7-16(8-6-15)28-19(21,22)23/h2-10H,11H2,1H3,(H,24,27)
InChIKeyHWBUUZMPWDPUCA-UHFFFAOYSA-N
MW454.25 g/mol
LogP5.15
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide

1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 164577938) has the molecular formula C19H15BrF3N3O2 and a molecular weight of 454.25 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
PubChem CID164577938
Molecular FormulaC19H15BrF3N3O2
Molecular Weight454.25 g/mol
Exact Mass453.03
IUPAC Name1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(Br)c1
InChIInChI=1S/C19H15BrF3N3O2/c1-12-9-17(25-26(12)11-13-3-2-4-14(20)10-13)18(27)24-15-5-7-16(8-6-15)28-19(21,22)23/h2-10H,11H2,1H3,(H,24,27)
InChIKeyHWBUUZMPWDPUCA-UHFFFAOYSA-N
XLogP5.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.25
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide (CID 164577938) is 1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is HWBUUZMPWDPUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2/c1-12-9-17(25-26(12)11-13-3-2-4-14(20)10-13)18(27)24-15-5-7-16(8-6-15)28-19(21,22)23/h2-10H,11H2,1H3,(H,24,27).
What are the key properties of 1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 454.25 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 164577938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).