(3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine

C12H13BrClN3O — CID 114659728

IUPAC(3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
SMILESCOc1cnn(C)c1C(N)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H13BrClN3O/c1-17-12(10(18-2)6-16-17)11(15)7-3-4-9(14)8(13)5-7/h3-6,11H,15H2,1-2H3
InChIKeyKTXFTBMBVNDXFQ-UHFFFAOYSA-N
MW330.61 g/mol
LogP2.89
Rot. Bonds3

About (3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine

(3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine (PubChem CID 114659728) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
PubChem CID114659728
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name(3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
SMILESCOc1cnn(C)c1C(N)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H13BrClN3O/c1-17-12(10(18-2)6-16-17)11(15)7-3-4-9(14)8(13)5-7/h3-6,11H,15H2,1-2H3
InChIKeyKTXFTBMBVNDXFQ-UHFFFAOYSA-N
XLogP2.89
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 105054199
(4-methoxy-1-methylpyrazol-5-yl)-(4-propan-2-ylphenyl)methanamine
CID 114646467
(4-methoxy-3-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 114659334
(3-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methanamine
CID 107998536
(4-bromo-3-chlorophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanamine
CID 105048875
(3-bromo-5-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 105047093
(3-bromo-4-chlorophenyl)-(2-bromo-4,5-dimethoxyphenyl)methanamine
CID 107998531
(3-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanol
CID 114638058
(3-bromo-4-chlorophenyl)-(2,5-dichloro-4-methoxyphenyl)methanamine
CID 107998899
(3-chloro-2-pyridinyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 103443925
(2,3-dichlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine
CID 105047303
(3-bromo-4-chlorophenyl)-(5-chloro-2-methoxyphenyl)methanamine
CID 115566906

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine?
The IUPAC name of (3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine (CID 114659728) is (3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine is COc1cnn(C)c1C(N)c1ccc(Cl)c(Br)c1.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine?
The InChIKey is KTXFTBMBVNDXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-17-12(10(18-2)6-16-17)11(15)7-3-4-9(14)8(13)5-7/h3-6,11H,15H2,1-2H3.
What are the key properties of (3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine?
(3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine has a molecular weight of 330.61 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanamine is sourced from PubChem (CID 114659728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).