4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine

C17H22BrN3 — CID 107080390

IUPAC4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N(C)C(C)C2CC2)c1CBr
InChIInChI=1S/C17H22BrN3/c1-12-16(11-18)17(20(3)13(2)14-9-10-14)21(19-12)15-7-5-4-6-8-15/h4-8,13-14H,9-11H2,1-3H3
InChIKeyGQPVQJUAELVWCV-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.31
Rot. Bonds5

About 4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine

4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine (PubChem CID 107080390) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine
PubChem CID107080390
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine
SMILESCc1nn(-c2ccccc2)c(N(C)C(C)C2CC2)c1CBr
InChIInChI=1S/C17H22BrN3/c1-12-16(11-18)17(20(3)13(2)14-9-10-14)21(19-12)15-7-5-4-6-8-15/h4-8,13-14H,9-11H2,1-3H3
InChIKeyGQPVQJUAELVWCV-UHFFFAOYSA-N
XLogP4.31
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-N-butan-2-yl-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 107080054
4-(aminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43122262
2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile
CID 107079192
[3-methyl-5-[methyl(3-methylbutan-2-yl)amino]-1-phenylpyrazol-4-yl]methanol
CID 43570330
4-(ethylaminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43280900
2-cyclopropyl-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 115592625
4-[(cyclopropylamino)methyl]-N-ethyl-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 43281591
2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane
CID 107081641
[5-[ethyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]methanol
CID 43263588
4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
CID 107085323
4-(chloromethyl)-N,3-dimethyl-N-(oxolan-3-yl)-1-phenylpyrazol-5-amine
CID 82730439
5-[cyclopropylmethyl(methyl)amino]-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 60984635

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine?
The IUPAC name of 4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine (CID 107080390) is 4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine.
What is the SMILES notation for 4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine?
The canonical SMILES for 4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine is Cc1nn(-c2ccccc2)c(N(C)C(C)C2CC2)c1CBr.
What is the InChIKey of 4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine?
The InChIKey is GQPVQJUAELVWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c1-12-16(11-18)17(20(3)13(2)14-9-10-14)21(19-12)15-7-5-4-6-8-15/h4-8,13-14H,9-11H2,1-3H3.
What are the key properties of 4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine?
4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine has a molecular weight of 348.29 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine is sourced from PubChem (CID 107080390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).