1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine

C14H17BrClN3 — CID 81165729

IUPAC1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine
SMILESCc1nn(-c2ccc(CC(C)N)cc2Cl)c(C)c1Br
InChIInChI=1S/C14H17BrClN3/c1-8(17)6-11-4-5-13(12(16)7-11)19-10(3)14(15)9(2)18-19/h4-5,7-8H,6,17H2,1-3H3
InChIKeyAYVPSMMSAHSFAV-UHFFFAOYSA-N
MW342.67 g/mol
LogP3.79
Rot. Bonds3

About 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine

1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine (PubChem CID 81165729) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine
PubChem CID81165729
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC Name1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine
SMILESCc1nn(-c2ccc(CC(C)N)cc2Cl)c(C)c1Br
InChIInChI=1S/C14H17BrClN3/c1-8(17)6-11-4-5-13(12(16)7-11)19-10(3)14(15)9(2)18-19/h4-5,7-8H,6,17H2,1-3H3
InChIKeyAYVPSMMSAHSFAV-UHFFFAOYSA-N
XLogP3.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]propan-2-amine
CID 63816760
1-[3-chloro-4-(4-chloro-3-methylpyrazol-1-yl)phenyl]propan-2-amine
CID 81166623
1-[3-chloro-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]butan-2-amine
CID 81166323
(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
CID 130730966
1-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]propan-2-amine
CID 81165760
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylphenyl]propan-2-amine
CID 63814999
[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanamine
CID 55133450
1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine
CID 81159332
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-iodoaniline
CID 66080354
1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine
CID 81165652
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76944784
(1S)-1-[3-bromo-4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 78941393

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine?
The IUPAC name of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine (CID 81165729) is 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine?
The canonical SMILES for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine is Cc1nn(-c2ccc(CC(C)N)cc2Cl)c(C)c1Br.
What is the InChIKey of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine?
The InChIKey is AYVPSMMSAHSFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-8(17)6-11-4-5-13(12(16)7-11)19-10(3)14(15)9(2)18-19/h4-5,7-8H,6,17H2,1-3H3.
What are the key properties of 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine?
1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine has a molecular weight of 342.67 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chlorophenyl]propan-2-amine is sourced from PubChem (CID 81165729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).