1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine

C14H18BrN3 — CID 62731684

IUPAC1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C14H18BrN3/c1-2-14(16)7-12-8-17-18(10-12)9-11-3-5-13(15)6-4-11/h3-6,8,10,14H,2,7,9,16H2,1H3
InChIKeyYPTOXOBQBHRHTP-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.97
Rot. Bonds5

About 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine

1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine (PubChem CID 62731684) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine
PubChem CID62731684
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1cnn(Cc2ccc(Br)cc2)c1
InChIInChI=1S/C14H18BrN3/c1-2-14(16)7-12-8-17-18(10-12)9-11-3-5-13(15)6-4-11/h3-6,8,10,14H,2,7,9,16H2,1H3
InChIKeyYPTOXOBQBHRHTP-UHFFFAOYSA-N
XLogP2.97
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731349
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62730298
1-(4-bromophenyl)-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 62126436
3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 55172803
1-(1-pentylpyrazol-4-yl)butan-2-amine
CID 62731678
2-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 112754953
1-[1-(cyclopropylmethyl)pyrazol-4-yl]butan-2-amine
CID 62731862
3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 63276731
1-[1-(2-ethylhexyl)pyrazol-4-yl]butan-2-amine
CID 62731697
1-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]butan-2-amine
CID 113327318
1-(5-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115822181
2-amino-3-(1-ethylpyrazol-4-yl)propan-1-ol
CID 64571799

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine (CID 62731684) is 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine is CCC(N)Cc1cnn(Cc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine?
The InChIKey is YPTOXOBQBHRHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-2-14(16)7-12-8-17-18(10-12)9-11-3-5-13(15)6-4-11/h3-6,8,10,14H,2,7,9,16H2,1H3.
What are the key properties of 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine?
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine has a molecular weight of 308.22 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 62731684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).