2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile

C15H14BrN5 — CID 107079192

IUPAC2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile
SMILESCc1nn(-c2ccccc2)c(N(CC#N)CC#N)c1CBr
InChIInChI=1S/C15H14BrN5/c1-12-14(11-16)15(20(9-7-17)10-8-18)21(19-12)13-5-3-2-4-6-13/h2-6H,9-11H2,1H3
InChIKeyGNVVLDVHXRBSLL-UHFFFAOYSA-N
MW344.22 g/mol
LogP2.93
Rot. Bonds5

About 2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile

2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 107079192) has the molecular formula C15H14BrN5 and a molecular weight of 344.22 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID107079192
Molecular FormulaC15H14BrN5
Molecular Weight344.22 g/mol
Exact Mass343.04
IUPAC Name2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile
SMILESCc1nn(-c2ccccc2)c(N(CC#N)CC#N)c1CBr
InChIInChI=1S/C15H14BrN5/c1-12-14(11-16)15(20(9-7-17)10-8-18)21(19-12)13-5-3-2-4-6-13/h2-6H,9-11H2,1H3
InChIKeyGNVVLDVHXRBSLL-UHFFFAOYSA-N
XLogP2.93
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', '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-(bromomethyl)-N-(1-cyclopropylethyl)-N,3-dimethyl-1-phenylpyrazol-5-amine
CID 107080390
3-[[4-(chloromethyl)-3-methyl-1-phenylpyrazol-5-yl]-methylamino]propanenitrile
CID 28964428
4-(2-aminoethyl)-N-ethyl-3-methyl-1-phenyl-N-propylpyrazol-5-amine
CID 63783051
4-(bromomethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
CID 107083396
4-(aminomethyl)-N,3-dimethyl-1-phenyl-N-propan-2-ylpyrazol-5-amine
CID 43122262
[5-[ethyl(methyl)amino]-3-methyl-1-phenylpyrazol-4-yl]methanol
CID 43263588
4-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methyl-1-phenylpyrazol-5-amine
CID 63954999
2-[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-2-azabicyclo[2.2.1]heptane
CID 107081641
4-(bromomethyl)-5-(2,4-dimethylpyrrolidin-1-yl)-3-methyl-1-phenylpyrazole
CID 107085323
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-amine
CID 79220501

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile (CID 107079192) is 2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile is Cc1nn(-c2ccccc2)c(N(CC#N)CC#N)c1CBr.
What is the InChIKey of 2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is GNVVLDVHXRBSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5/c1-12-14(11-16)15(20(9-7-17)10-8-18)21(19-12)13-5-3-2-4-6-13/h2-6H,9-11H2,1H3.
What are the key properties of 2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile?
2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 344.22 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 107079192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).