(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine

C14H17BrClN3 — CID 105042392

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine
SMILESCc1cc(Cl)cc(C(N)c2c(Br)cnn2C(C)C)c1
InChIInChI=1S/C14H17BrClN3/c1-8(2)19-14(12(15)7-18-19)13(17)10-4-9(3)5-11(16)6-10/h4-8,13H,17H2,1-3H3
InChIKeyBKYHXWPRMLBHLL-UHFFFAOYSA-N
MW342.67 g/mol
LogP4.24
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine (PubChem CID 105042392) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine
PubChem CID105042392
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine
SMILESCc1cc(Cl)cc(C(N)c2c(Br)cnn2C(C)C)c1
InChIInChI=1S/C14H17BrClN3/c1-8(2)19-14(12(15)7-18-19)13(17)10-4-9(3)5-11(16)6-10/h4-8,13H,17H2,1-3H3
InChIKeyBKYHXWPRMLBHLL-UHFFFAOYSA-N
XLogP4.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 54.24
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)-(3-chlorophenyl)methanamine
CID 114646500
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dimethylphenyl)methyl]hydrazine
CID 105337018
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine
CID 105042180
(3-bromo-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 105041750
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-chloro-5-methylphenyl)methanamine
CID 105054719
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042056
(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)-(5-chlorothiophen-2-yl)methanamine
CID 105042104
(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 107946811
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 105042167
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-chloro-5-methylphenyl)methyl]hydrazine
CID 105337269

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine (CID 105042392) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine is Cc1cc(Cl)cc(C(N)c2c(Br)cnn2C(C)C)c1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine?
The InChIKey is BKYHXWPRMLBHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-8(2)19-14(12(15)7-18-19)13(17)10-4-9(3)5-11(16)6-10/h4-8,13H,17H2,1-3H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chloro-5-methylphenyl)methanamine has a molecular weight of 342.67 g/mol, XLogP of 4.24, 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)-(3-chloro-5-methylphenyl)methanamine is sourced from PubChem (CID 105042392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).