5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile

C11H9BrN4 — CID 63276647

IUPAC5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(Cc2cccc(Br)c2)c1N
InChIInChI=1S/C11H9BrN4/c12-10-3-1-2-8(4-10)7-16-11(14)9(5-13)6-15-16/h1-4,6H,7,14H2
InChIKeySWHOJFFDRAIDHV-UHFFFAOYSA-N
MW277.12 g/mol
LogP2.15
Rot. Bonds2

About 5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile

5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 63276647) has the molecular formula C11H9BrN4 and a molecular weight of 277.12 g/mol. Its IUPAC name is 5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile
PubChem CID63276647
Molecular FormulaC11H9BrN4
Molecular Weight277.12 g/mol
Exact Mass276.00
IUPAC Name5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(Cc2cccc(Br)c2)c1N
InChIInChI=1S/C11H9BrN4/c12-10-3-1-2-8(4-10)7-16-11(14)9(5-13)6-15-16/h1-4,6H,7,14H2
InChIKeySWHOJFFDRAIDHV-UHFFFAOYSA-N
XLogP2.15
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile
CID 75440501
2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydroindazol-3-amine
CID 65353287
2-[(3-bromophenyl)methyl]-5-iodopyridazin-3-one
CID 114553473
1-[(3-bromophenyl)methyl]-5-methylpyrazol-3-amine
CID 63276741
[1-[(3-bromophenyl)methyl]-5-(difluoromethyl)pyrazol-4-yl]methanamine
CID 66441405
[1-[(3-bromophenyl)methyl]-5-chloropyrazol-4-yl]methanol
CID 115068526
4-(bromomethyl)-1-[(3-bromophenyl)methyl]-5-propan-2-ylpyrazole
CID 66437746
5-amino-1-(2-methylpropyl)pyrazole-4-carbonitrile
CID 43145819
1-[(3-bromophenyl)methyl]-4-(chloromethyl)-5-(difluoromethyl)pyrazole
CID 66437526
2-[(3-bromophenyl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218557
1-[(3-bromophenyl)methyl]-5-chloro-3-propan-2-ylpyrazole-4-carbonitrile
CID 63787909
1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 63788260

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile (CID 63276647) is 5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile is N#Cc1cnn(Cc2cccc(Br)c2)c1N.
What is the InChIKey of 5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is SWHOJFFDRAIDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4/c12-10-3-1-2-8(4-10)7-16-11(14)9(5-13)6-15-16/h1-4,6H,7,14H2.
What are the key properties of 5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile?
5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 277.12 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 63276647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).