N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine

C20H22BrN3 — CID 139060681

IUPACN-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine
SMILESCC(C)(C)c1cc(NCc2ccc(Br)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H22BrN3/c1-20(2,3)18-13-19(22-14-15-9-11-16(21)12-10-15)24(23-18)17-7-5-4-6-8-17/h4-13,22H,14H2,1-3H3
InChIKeyRTUABKKXYVQFHN-UHFFFAOYSA-N
MW384.32 g/mol
LogP5.54
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine

N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine (PubChem CID 139060681) has the molecular formula C20H22BrN3 and a molecular weight of 384.32 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine
PubChem CID139060681
Molecular FormulaC20H22BrN3
Molecular Weight384.32 g/mol
Exact Mass383.10
IUPAC NameN-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine
SMILESCC(C)(C)c1cc(NCc2ccc(Br)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C20H22BrN3/c1-20(2,3)18-13-19(22-14-15-9-11-16(21)12-10-15)24(23-18)17-7-5-4-6-8-17/h4-13,22H,14H2,1-3H3
InChIKeyRTUABKKXYVQFHN-UHFFFAOYSA-N
XLogP5.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945
2-Benzyl-5-(4-bromophenyl)pyrazol-3-amine
CID 693933
2-fluoro-N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 3550085
1-Benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
CID 11057181
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(2-phenylethyl)urea
CID 10948445
1-(3-Bromophenyl)-3-(3-cyclobutyl-1-phenylpyrazol-5-yl)urea
CID 70789124
1-(1-Benzyl-3-cyclopropylpyrazol-5-yl)-3-(3-bromophenyl)urea
CID 71812971
N-cyclopropyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide
CID 2324488
Pyrazol-5-amine, 1-benzyl-3-(3-bromophenyl)-
CID 563996
N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide
CID 2322839
1-(4-Bromophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
CID 3586355

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine (CID 139060681) is N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine is CC(C)(C)c1cc(NCc2ccc(Br)cc2)n(-c2ccccc2)n1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine?
The InChIKey is RTUABKKXYVQFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3/c1-20(2,3)18-13-19(22-14-15-9-11-16(21)12-10-15)24(23-18)17-7-5-4-6-8-17/h4-13,22H,14H2,1-3H3.
What are the key properties of N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine?
N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine has a molecular weight of 384.32 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-tert-butyl-1-phenylpyrazol-5-amine is sourced from PubChem (CID 139060681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).