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

C24H25N5O2 — CID 118526532

IUPAC1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)N2CCCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1
InChIInChI=1S/C24H25N5O2/c25-15-22-16-26-29(18-22)24(30)28-11-5-10-27(12-13-28)17-21-8-4-9-23(14-21)31-19-20-6-2-1-3-7-20/h1-4,6-9,14,16,18H,5,10-13,17,19H2
InChIKeyJYJCTVRKKDRHGT-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.51
Rot. Bonds5

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

1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile (PubChem CID 118526532) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
PubChem CID118526532
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)N2CCCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1
InChIInChI=1S/C24H25N5O2/c25-15-22-16-26-29(18-22)24(30)28-11-5-10-27(12-13-28)17-21-8-4-9-23(14-21)31-19-20-6-2-1-3-7-20/h1-4,6-9,14,16,18H,5,10-13,17,19H2
InChIKeyJYJCTVRKKDRHGT-UHFFFAOYSA-N
XLogP3.51
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile (CID 118526532) is 1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile is N#Cc1cnn(C(=O)N2CCCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1.
What is the InChIKey of 1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile?
The InChIKey is JYJCTVRKKDRHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c25-15-22-16-26-29(18-22)24(30)28-11-5-10-27(12-13-28)17-21-8-4-9-23(14-21)31-19-20-6-2-1-3-7-20/h1-4,6-9,14,16,18H,5,10-13,17,19H2.
What are the key properties of 1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile?
1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile has a molecular weight of 415.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 118526532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).