5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide

C20H20BrN3O2 — CID 71824478

IUPAC5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)c2cn[nH]c2-c2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrN3O2/c1-13(2)26-17-8-6-14(7-9-17)11-22-20(25)18-12-23-24-19(18)15-4-3-5-16(21)10-15/h3-10,12-13H,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPQQIVWYTDDWPQK-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.56
Rot. Bonds6

About 5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide

5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide (PubChem CID 71824478) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide
PubChem CID71824478
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESCC(C)Oc1ccc(CNC(=O)c2cn[nH]c2-c2cccc(Br)c2)cc1
InChIInChI=1S/C20H20BrN3O2/c1-13(2)26-17-8-6-14(7-9-17)11-22-20(25)18-12-23-24-19(18)15-4-3-5-16(21)10-15/h3-10,12-13H,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPQQIVWYTDDWPQK-UHFFFAOYSA-N
XLogP4.56
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824377
5-(3-methylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824470
5-(3-bromophenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 95795174
N-benzyl-5-(3-methylphenyl)-1H-pyrazole-4-carboxamide
CID 53490368
5-(3-bromophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 71824502
5-bromo-2-ethoxy-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 2214920
5-(3-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 71824448
5-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824428
2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46592887
N-[(4-ethoxyphenyl)methyl]-5-(4-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 71824423
N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 55846230
N-(3-bromophenyl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 78836023

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide (CID 71824478) is 5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide is CC(C)Oc1ccc(CNC(=O)c2cn[nH]c2-c2cccc(Br)c2)cc1.
What is the InChIKey of 5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is PQQIVWYTDDWPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c1-13(2)26-17-8-6-14(7-9-17)11-22-20(25)18-12-23-24-19(18)15-4-3-5-16(21)10-15/h3-10,12-13H,11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide?
5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 414.30 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-N-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71824478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).