4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C24H33N5O — CID 47048049

IUPAC4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCC(C)c1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)nn1C(C)(C)C
InChIInChI=1S/C24H33N5O/c1-18(2)22-15-21(26-29(22)24(3,4)5)23(30)28-12-6-11-27(13-14-28)17-20-9-7-19(16-25)8-10-20/h7-10,15,18H,6,11-14,17H2,1-5H3
InChIKeyFRUSJAVKSOFESY-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.98
Rot. Bonds4

About 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 47048049) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID47048049
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESCC(C)c1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)nn1C(C)(C)C
InChIInChI=1S/C24H33N5O/c1-18(2)22-15-21(26-29(22)24(3,4)5)23(30)28-12-6-11-27(13-14-28)17-20-9-7-19(16-25)8-10-20/h7-10,15,18H,6,11-14,17H2,1-5H3
InChIKeyFRUSJAVKSOFESY-UHFFFAOYSA-N
XLogP3.98
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279594
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CID 31118938
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118771
4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55928801
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279046
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247
4-[[4-(5-propyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 56811280
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55821462

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 47048049) is 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is CC(C)c1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)nn1C(C)(C)C.
What is the InChIKey of 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is FRUSJAVKSOFESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-18(2)22-15-21(26-29(22)24(3,4)5)23(30)28-12-6-11-27(13-14-28)17-20-9-7-19(16-25)8-10-20/h7-10,15,18H,6,11-14,17H2,1-5H3.
What are the key properties of 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 407.56 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 47048049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).