N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine

C14H15BrF3N3 — CID 66441171

IUPACN-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(-c2ccc(Br)cc2)c1C(F)(F)F
InChIInChI=1S/C14H15BrF3N3/c1-9(2)19-7-10-8-20-21(13(10)14(16,17)18)12-5-3-11(15)4-6-12/h3-6,8-9,19H,7H2,1-2H3
InChIKeyMXLKHHZEWGUCFH-UHFFFAOYSA-N
MW362.19 g/mol
LogP4.15
Rot. Bonds4

About N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine

N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 66441171) has the molecular formula C14H15BrF3N3 and a molecular weight of 362.19 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine
PubChem CID66441171
Molecular FormulaC14H15BrF3N3
Molecular Weight362.19 g/mol
Exact Mass361.04
IUPAC NameN-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(-c2ccc(Br)cc2)c1C(F)(F)F
InChIInChI=1S/C14H15BrF3N3/c1-9(2)19-7-10-8-20-21(13(10)14(16,17)18)12-5-3-11(15)4-6-12/h3-6,8-9,19H,7H2,1-2H3
InChIKeyMXLKHHZEWGUCFH-UHFFFAOYSA-N
XLogP4.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanol
CID 66438123
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66442458
1-[1-(5-bromo-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-N-methylmethanamine
CID 66442611
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 66441057
N-[[1-(3-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]ethanamine
CID 66442319
1-[1-(4-bromophenyl)-5-propan-2-ylpyrazol-4-yl]-N-methylmethanamine
CID 66441573
2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 82527752
N-[[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-4-yl]methyl]propan-2-amine
CID 65347734
N-[[1-(5-bromo-2-pyridinyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-2-amine
CID 66440011
4-(bromomethyl)-1-(4-bromophenyl)-5-propan-2-ylpyrazole
CID 66436646
N-[[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]methyl]cyclopentanamine
CID 82527795
4-(chloromethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole
CID 66438359

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine (CID 66441171) is N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(-c2ccc(Br)cc2)c1C(F)(F)F.
What is the InChIKey of N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is MXLKHHZEWGUCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3N3/c1-9(2)19-7-10-8-20-21(13(10)14(16,17)18)12-5-3-11(15)4-6-12/h3-6,8-9,19H,7H2,1-2H3.
What are the key properties of N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine?
N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 362.19 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66441171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).