[1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine

C12H12BrF2N3 — CID 66441405

IUPAC[1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine
SMILESNCc1cnn(Cc2cccc(Br)c2)c1C(F)F
InChIInChI=1S/C12H12BrF2N3/c13-10-3-1-2-8(4-10)7-18-11(12(14)15)9(5-16)6-17-18/h1-4,6,12H,5,7,16H2
InChIKeyZDELEZNHRQOOCQ-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.09
Rot. Bonds4

About [1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine

[1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine (PubChem CID 66441405) has the molecular formula C12H12BrF2N3 and a molecular weight of 316.15 g/mol. Its IUPAC name is [1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine
PubChem CID66441405
Molecular FormulaC12H12BrF2N3
Molecular Weight316.15 g/mol
Exact Mass315.02
IUPAC Name[1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine
SMILESNCc1cnn(Cc2cccc(Br)c2)c1C(F)F
InChIInChI=1S/C12H12BrF2N3/c13-10-3-1-2-8(4-10)7-18-11(12(14)15)9(5-16)6-17-18/h1-4,6,12H,5,7,16H2
InChIKeyZDELEZNHRQOOCQ-UHFFFAOYSA-N
XLogP3.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole
CID 66437526
4-(bromomethyl)-1-[(3-bromophenyl)methyl]-5-propan-2-ylpyrazole
CID 66437746
[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine
CID 66442606
[1-[(3-bromophenyl)methyl]-5-chloropyrazol-4-yl]methanol
CID 115068526
1-[(3-bromophenyl)methyl]-5-chloro-3-(difluoromethyl)pyrazole
CID 66016696
3-[[5-amino-4-(aminomethyl)pyrazol-1-yl]methyl]phenol
CID 115069565
[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine
CID 63278587
4-(bromomethyl)-1-[(4-chlorophenyl)methyl]-5-(difluoromethyl)pyrazole
CID 66436874
1-(3-bromophenyl)-4-(chloromethyl)-5-(difluoromethyl)pyrazole
CID 66437064
5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile
CID 63276647
5-bromo-1-[(3-hydroxyphenyl)methyl]pyrazol-4-ol
CID 117232577
2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one
CID 114553473

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine?
The IUPAC name of [1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine (CID 66441405) is [1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine?
The canonical SMILES for [1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine is NCc1cnn(Cc2cccc(Br)c2)c1C(F)F.
What is the InChIKey of [1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine?
The InChIKey is ZDELEZNHRQOOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2N3/c13-10-3-1-2-8(4-10)7-18-11(12(14)15)9(5-16)6-17-18/h1-4,6,12H,5,7,16H2.
What are the key properties of [1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine?
[1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine has a molecular weight of 316.15 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine is sourced from PubChem (CID 66441405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).