(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine

C14H17BrFN3 — CID 105042180

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine
SMILESCc1ccc(C(N)c2c(Br)cnn2C(C)C)c(F)c1
InChIInChI=1S/C14H17BrFN3/c1-8(2)19-14(11(15)7-18-19)13(17)10-5-4-9(3)6-12(10)16/h4-8,13H,17H2,1-3H3
InChIKeyVKRLLJSTVYCPMP-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.72
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine (PubChem CID 105042180) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine
PubChem CID105042180
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine
SMILESCc1ccc(C(N)c2c(Br)cnn2C(C)C)c(F)c1
InChIInChI=1S/C14H17BrFN3/c1-8(2)19-14(11(15)7-18-19)13(17)10-5-4-9(3)6-12(10)16/h4-8,13H,17H2,1-3H3
InChIKeyVKRLLJSTVYCPMP-UHFFFAOYSA-N
XLogP3.72
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-fluoro-5-methylphenyl)methanamine
CID 114659170
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylphenyl)methanamine
CID 114646764
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine
CID 105042392
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-chloro-2-fluorophenyl)methyl]hydrazine
CID 105217795
(2-fluoro-5-methylphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105048143
(2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 106858641
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042056
(4-bromo-1-methylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanol
CID 115839156
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-bromothiophen-2-yl)methanamine
CID 105042373
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chlorophenyl)methanamine
CID 114646500
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,4,5-trimethylfuran-3-yl)methanamine
CID 105042123
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-chloro-4-fluorophenyl)methanol
CID 114643499

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine (CID 105042180) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine is Cc1ccc(C(N)c2c(Br)cnn2C(C)C)c(F)c1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine?
The InChIKey is VKRLLJSTVYCPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-8(2)19-14(11(15)7-18-19)13(17)10-5-4-9(3)6-12(10)16/h4-8,13H,17H2,1-3H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine has a molecular weight of 326.21 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine is sourced from PubChem (CID 105042180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).