5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile

C14H12BrFN4O — CID 129247806

IUPAC5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2F)nn(C2CCOC2)c1N
InChIInChI=1S/C14H12BrFN4O/c15-8-1-2-10(12(16)5-8)13-11(6-17)14(18)20(19-13)9-3-4-21-7-9/h1-2,5,9H,3-4,7,18H2
InChIKeyAHKLMOQRBUCCQE-UHFFFAOYSA-N
MW351.18 g/mol
LogP2.87
Rot. Bonds2

About 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile

5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile (PubChem CID 129247806) has the molecular formula C14H12BrFN4O and a molecular weight of 351.18 g/mol. Its IUPAC name is 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
PubChem CID129247806
Molecular FormulaC14H12BrFN4O
Molecular Weight351.18 g/mol
Exact Mass350.02
IUPAC Name5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2F)nn(C2CCOC2)c1N
InChIInChI=1S/C14H12BrFN4O/c15-8-1-2-10(12(16)5-8)13-11(6-17)14(18)20(19-13)9-3-4-21-7-9/h1-2,5,9H,3-4,7,18H2
InChIKeyAHKLMOQRBUCCQE-UHFFFAOYSA-N
XLogP2.87
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-Amino-3-(4-bromophenyl)-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 129248048
5-amino-3-[2-(4-bromophenyl)-1-cyanovinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5285005
5-Amino-3-[(1Z)-2-(3-bromophenyl)-1-cyanoeth-1-EN-1-YL]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5337139
5-Amino-1-[(3-bromo-4-fluorophenyl)methyl]-3-methylpyrazole-4-carbonitrile
CID 71857475
5-Amino-3-(4-bromo-2-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
CID 90075618
5-Amino-3-(4-bromo-3-fluorophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
CID 90075692
5-Amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile
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CID 90075771
3-(4-Bromo-2-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
CID 123172540
3-(4-Bromo-3-fluorophenyl)-4-isocyano-1-(oxan-4-yl)pyrazol-5-amine
CID 123531099
3-(4-Bromo-2-fluorophenyl)-1-cyclopentyl-4-isocyanopyrazol-5-amine
CID 123834883
5-Amino-3-(4-bromo-2-fluorophenyl)-1-piperidin-4-ylpyrazole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile (CID 129247806) is 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)cc2F)nn(C2CCOC2)c1N.
What is the InChIKey of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile?
The InChIKey is AHKLMOQRBUCCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN4O/c15-8-1-2-10(12(16)5-8)13-11(6-17)14(18)20(19-13)9-3-4-21-7-9/h1-2,5,9H,3-4,7,18H2.
What are the key properties of 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile has a molecular weight of 351.18 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 129247806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).