[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine

C14H18BrN3 — CID 66442606

IUPAC[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine
SMILESCC(C)c1c(CN)cnn1Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-10(2)14-12(7-16)8-17-18(14)9-11-3-5-13(15)6-4-11/h3-6,8,10H,7,9,16H2,1-2H3
InChIKeyHIEVHVXJGCVXSN-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.28
Rot. Bonds4

About [1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine

[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine (PubChem CID 66442606) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine
PubChem CID66442606
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine
SMILESCC(C)c1c(CN)cnn1Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-10(2)14-12(7-16)8-17-18(14)9-11-3-5-13(15)6-4-11/h3-6,8,10H,7,9,16H2,1-2H3
InChIKeyHIEVHVXJGCVXSN-UHFFFAOYSA-N
XLogP3.28
TPSA43.84 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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine?
The IUPAC name of [1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine (CID 66442606) is [1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine?
The canonical SMILES for [1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine is CC(C)c1c(CN)cnn1Cc1ccc(Br)cc1.
What is the InChIKey of [1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine?
The InChIKey is HIEVHVXJGCVXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(2)14-12(7-16)8-17-18(14)9-11-3-5-13(15)6-4-11/h3-6,8,10H,7,9,16H2,1-2H3.
What are the key properties of [1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine?
[1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine has a molecular weight of 308.22 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]-5-propan-2-ylpyrazol-4-yl]methanamine is sourced from PubChem (CID 66442606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).