(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine

C14H17BrFN3O — CID 105042056

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine
SMILESCOc1cc(C(N)c2c(Br)cnn2C(C)C)ccc1F
InChIInChI=1S/C14H17BrFN3O/c1-8(2)19-14(10(15)7-18-19)13(17)9-4-5-11(16)12(6-9)20-3/h4-8,13H,17H2,1-3H3
InChIKeySMTOLXUPRPCRSC-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.42
Rot. Bonds4

About (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine (PubChem CID 105042056) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine
PubChem CID105042056
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine
SMILESCOc1cc(C(N)c2c(Br)cnn2C(C)C)ccc1F
InChIInChI=1S/C14H17BrFN3O/c1-8(2)19-14(10(15)7-18-19)13(17)9-4-5-11(16)12(6-9)20-3/h4-8,13H,17H2,1-3H3
InChIKeySMTOLXUPRPCRSC-UHFFFAOYSA-N
XLogP3.42
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanol
CID 115835327
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methyl]hydrazine
CID 105336978
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042891
(3-fluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114646284
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-chlorophenyl)methanamine
CID 114646500
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3-fluoro-5-methylphenyl)methanamine
CID 114659170
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(3,4,5-trifluorophenyl)methanamine
CID 114648806
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 105042167
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanamine
CID 105042180
1-(4-bromo-1-methylpyrazol-5-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 105054182
(3-bromo-4-methoxyphenyl)-(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 105054199
(3-bromo-4-fluorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanamine
CID 114660068

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine (CID 105042056) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine is COc1cc(C(N)c2c(Br)cnn2C(C)C)ccc1F.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine?
The InChIKey is SMTOLXUPRPCRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-8(2)19-14(10(15)7-18-19)13(17)9-4-5-11(16)12(6-9)20-3/h4-8,13H,17H2,1-3H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine has a molecular weight of 342.21 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-fluoro-3-methoxyphenyl)methanamine is sourced from PubChem (CID 105042056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).