5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile

C19H23BrN4O — CID 129247861

IUPAC5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile
SMILESCC1(C)CC(n2nc(-c3ccc(Br)cc3)c(C#N)c2N)CC(C)(C)O1
InChIInChI=1S/C19H23BrN4O/c1-18(2)9-14(10-19(3,4)25-18)24-17(22)15(11-21)16(23-24)12-5-7-13(20)8-6-12/h5-8,14H,9-10,22H2,1-4H3
InChIKeyKCABZYFZHUAQFG-UHFFFAOYSA-N
MW403.32 g/mol
LogP4.68
Rot. Bonds2

About 5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile (PubChem CID 129247861) has the molecular formula C19H23BrN4O and a molecular weight of 403.32 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile
PubChem CID129247861
Molecular FormulaC19H23BrN4O
Molecular Weight403.32 g/mol
Exact Mass402.11
IUPAC Name5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile
SMILESCC1(C)CC(n2nc(-c3ccc(Br)cc3)c(C#N)c2N)CC(C)(C)O1
InChIInChI=1S/C19H23BrN4O/c1-18(2)9-14(10-19(3,4)25-18)24-17(22)15(11-21)16(23-24)12-5-7-13(20)8-6-12/h5-8,14H,9-10,22H2,1-4H3
InChIKeyKCABZYFZHUAQFG-UHFFFAOYSA-N
XLogP4.68
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.68
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-(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
CID 90075770
5-Amino-3-(4-bromo-2-fluorophenyl)-1-cyclopentylpyrazole-4-carbonitrile
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
5-Amino-3-(4-bromo-2-fluorophenyl)-1-piperidin-4-ylpyrazole-4-carbonitrile
CID 124023139
5-Amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
CID 126697575
5-Amino-3-(4-bromo-2-fluorophenyl)-1-(oxolan-3-yl)pyrazole-4-carbonitrile
CID 129247806
5-Amino-3-(4-bromophenyl)-1-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyrazole-4-carbonitrile
CID 129247815
5-Amino-3-(4-bromophenyl)-1-(1-cyclopropyl-2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile (CID 129247861) is 5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile is CC1(C)CC(n2nc(-c3ccc(Br)cc3)c(C#N)c2N)CC(C)(C)O1.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile?
The InChIKey is KCABZYFZHUAQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O/c1-18(2)9-14(10-19(3,4)25-18)24-17(22)15(11-21)16(23-24)12-5-7-13(20)8-6-12/h5-8,14H,9-10,22H2,1-4H3.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile has a molecular weight of 403.32 g/mol, XLogP of 4.68, 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-bromophenyl)-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 129247861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).