1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine

C14H17BrFN3 — CID 43647625

IUPAC1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(C)nn(Cc2ccc(F)cc2Br)c1C
InChIInChI=1S/C14H17BrFN3/c1-9-13(7-17-3)10(2)19(18-9)8-11-4-5-12(16)6-14(11)15/h4-6,17H,7-8H2,1-3H3
InChIKeyIQFBANXRSOSRPD-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.17
Rot. Bonds4

About 1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine

1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine (PubChem CID 43647625) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
PubChem CID43647625
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(C)nn(Cc2ccc(F)cc2Br)c1C
InChIInChI=1S/C14H17BrFN3/c1-9-13(7-17-3)10(2)19(18-9)8-11-4-5-12(16)6-14(11)15/h4-6,17H,7-8H2,1-3H3
InChIKeyIQFBANXRSOSRPD-UHFFFAOYSA-N
XLogP3.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2,4-dimethylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 82300123
1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 78971573
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 62728744
1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 114930879
1-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647688
N-[[3-bromo-4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 102772164
1-[3,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrazol-4-yl]-N-methylmethanamine
CID 43647700
4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128749
1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 51105241
2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28938789
4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 107906593
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-methylmethanamine
CID 7022224

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine (CID 43647625) is 1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine is CNCc1c(C)nn(Cc2ccc(F)cc2Br)c1C.
What is the InChIKey of 1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
The InChIKey is IQFBANXRSOSRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-9-13(7-17-3)10(2)19(18-9)8-11-4-5-12(16)6-14(11)15/h4-6,17H,7-8H2,1-3H3.
What are the key properties of 1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine?
1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine has a molecular weight of 326.21 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 43647625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).