3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile

C18H23BrN4 — CID 175750038

IUPAC3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile
SMILESCCC(C)C(CC(C)c1ccc(Br)cc1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C18H23BrN4/c1-4-11(2)15(17-16(10-20)18(21)23-22-17)9-12(3)13-5-7-14(19)8-6-13/h5-8,11-12,15H,4,9H2,1-3H3,(H3,21,22,23)
InChIKeyKGZJEKKKLHMJJN-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.95
Rot. Bonds6

About 3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile

3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile (PubChem CID 175750038) has the molecular formula C18H23BrN4 and a molecular weight of 375.31 g/mol. Its IUPAC name is 3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile
PubChem CID175750038
Molecular FormulaC18H23BrN4
Molecular Weight375.31 g/mol
Exact Mass374.11
IUPAC Name3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile
SMILESCCC(C)C(CC(C)c1ccc(Br)cc1)c1[nH]nc(N)c1C#N
InChIInChI=1S/C18H23BrN4/c1-4-11(2)15(17-16(10-20)18(21)23-22-17)9-12(3)13-5-7-14(19)8-6-13/h5-8,11-12,15H,4,9H2,1-3H3,(H3,21,22,23)
InChIKeyKGZJEKKKLHMJJN-UHFFFAOYSA-N
XLogP4.95
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile (CID 175750038) is 3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile is CCC(C)C(CC(C)c1ccc(Br)cc1)c1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile?
The InChIKey is KGZJEKKKLHMJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4/c1-4-11(2)15(17-16(10-20)18(21)23-22-17)9-12(3)13-5-7-14(19)8-6-13/h5-8,11-12,15H,4,9H2,1-3H3,(H3,21,22,23).
What are the key properties of 3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile has a molecular weight of 375.31 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(4-bromophenyl)-5-methylheptan-4-yl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 175750038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).