1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid

C15H17BrN2O2 — CID 162420913

IUPAC1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN2O2/c1-15(2,3)13-8-12(14(19)20)18(17-13)9-10-5-4-6-11(16)7-10/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyFYYKBANVQYAHMT-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.69
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid

1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid (PubChem CID 162420913) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
PubChem CID162420913
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(Cc2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN2O2/c1-15(2,3)13-8-12(14(19)20)18(17-13)9-10-5-4-6-11(16)7-10/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyFYYKBANVQYAHMT-UHFFFAOYSA-N
XLogP3.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 132586291
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
CID 70178904
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
CID 70179935
3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride
CID 2735675
3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
CID 158511698
ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate
CID 162420904
(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 3634131
N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
CID 56649047
1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide
CID 2744531
3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid
CID 66729253
1-benzyl-3-tert-butyl-N'-(3-chlorophenyl)pyrazole-5-carbohydrazide
CID 2812493
1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea
CID 87308855

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid (CID 162420913) is 1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid is CC(C)(C)c1cc(C(=O)O)n(Cc2cccc(Br)c2)n1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid?
The InChIKey is FYYKBANVQYAHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-15(2,3)13-8-12(14(19)20)18(17-13)9-10-5-4-6-11(16)7-10/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid?
1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid is sourced from PubChem (CID 162420913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).