1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile

C23H23N5O2 — CID 118526672

IUPAC1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)N2CCCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1
InChIInChI=1S/C23H23N5O2/c24-15-20-16-25-28(18-20)23(29)27-11-5-10-26(12-13-27)17-19-6-4-9-22(14-19)30-21-7-2-1-3-8-21/h1-4,6-9,14,16,18H,5,10-13,17H2
InChIKeyVCGXFIKDQXAHNF-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.72
Rot. Bonds4

About 1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile

1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile (PubChem CID 118526672) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
PubChem CID118526672
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)N2CCCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1
InChIInChI=1S/C23H23N5O2/c24-15-20-16-25-28(18-20)23(29)27-11-5-10-26(12-13-27)17-19-6-4-9-22(14-19)30-21-7-2-1-3-8-21/h1-4,6-9,14,16,18H,5,10-13,17H2
InChIKeyVCGXFIKDQXAHNF-UHFFFAOYSA-N
XLogP3.72
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile (CID 118526672) is 1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile is N#Cc1cnn(C(=O)N2CCCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1.
What is the InChIKey of 1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile?
The InChIKey is VCGXFIKDQXAHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-15-20-16-25-28(18-20)23(29)27-11-5-10-26(12-13-27)17-19-6-4-9-22(14-19)30-21-7-2-1-3-8-21/h1-4,6-9,14,16,18H,5,10-13,17H2.
What are the key properties of 1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile?
1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 118526672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).