2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile

C13H13BrN4 — CID 107276062

IUPAC2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cn1cccn1)Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H13BrN4/c1-10(9-18-6-2-5-16-18)17-12-4-3-11(8-15)13(14)7-12/h2-7,10,17H,9H2,1H3
InChIKeyHTWVBGJAMPJCMI-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.02
Rot. Bonds4

About 2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile

2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile (PubChem CID 107276062) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
PubChem CID107276062
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cn1cccn1)Nc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H13BrN4/c1-10(9-18-6-2-5-16-18)17-12-4-3-11(8-15)13(14)7-12/h2-7,10,17H,9H2,1H3
InChIKeyHTWVBGJAMPJCMI-UHFFFAOYSA-N
XLogP3.02
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
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4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
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2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile
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2-methoxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
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2-chloro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 62945904
4-[(1-amino-3-methylbutan-2-yl)amino]-2-bromobenzonitrile
CID 107280757
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
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2-bromo-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
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1-pyrazol-1-ylpropan-2-ylcyanamide
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2-bromo-4-[(1-ethylpyrazol-4-yl)amino]benzonitrile
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CID 107276357

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile (CID 107276062) is 2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile is CC(Cn1cccn1)Nc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile?
The InChIKey is HTWVBGJAMPJCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c1-10(9-18-6-2-5-16-18)17-12-4-3-11(8-15)13(14)7-12/h2-7,10,17H,9H2,1H3.
What are the key properties of 2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile?
2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile has a molecular weight of 305.18 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107276062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).