1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine

C14H18BrN3 — CID 116818632

IUPAC1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1nn(-c2ccc(C(C)C)cc2)cc1Br
InChIInChI=1S/C14H18BrN3/c1-10(2)11-4-6-12(7-5-11)18-9-13(15)14(17-18)8-16-3/h4-7,9-10,16H,8H2,1-3H3
InChIKeyLDCUIQZUPAAEPI-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.48
Rot. Bonds4

About 1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine

1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 116818632) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID116818632
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1nn(-c2ccc(C(C)C)cc2)cc1Br
InChIInChI=1S/C14H18BrN3/c1-10(2)11-4-6-12(7-5-11)18-9-13(15)14(17-18)8-16-3/h4-7,9-10,16H,8H2,1-3H3
InChIKeyLDCUIQZUPAAEPI-UHFFFAOYSA-N
XLogP3.48
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl]-N-methylmethanamine
CID 116818643
1-[4-bromo-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-N-methylmethanamine
CID 116818647
1-(4-chloro-1-phenylpyrazol-3-yl)-N-methylmethanamine
CID 83890375
2-[4-bromo-1-(4-ethylphenyl)pyrazol-3-yl]ethanamine
CID 116818567
4-bromo-1-[4-(difluoromethyl)phenyl]-3-methylpyrazole
CID 176921856
3-(bromomethyl)-1-(4-propan-2-ylphenyl)pyrazole
CID 84617495
2-[4-bromo-1-(4-methoxyphenyl)pyrazol-3-yl]ethanamine
CID 116818582
2-[4-bromo-1-(4-nitrophenyl)pyrazol-3-yl]ethanamine
CID 116818595
4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole
CID 81444887
1-[4,6-dimethyl-2-(4-propan-2-ylphenyl)pyrimidin-5-yl]-N-methylmethanamine
CID 62744950
2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine
CID 116818615
1-(4-bromophenyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 43481044

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine (CID 116818632) is 1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1nn(-c2ccc(C(C)C)cc2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is LDCUIQZUPAAEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(2)11-4-6-12(7-5-11)18-9-13(15)14(17-18)8-16-3/h4-7,9-10,16H,8H2,1-3H3.
What are the key properties of 1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine?
1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 116818632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).