(4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

C24H28N4O2 — CID 155546019

IUPAC(4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cnn(C(=O)N2CCCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1
InChIInChI=1S/C24H28N4O2/c1-20-16-25-28(17-20)24(29)27-12-6-11-26(13-14-27)18-22-9-5-10-23(15-22)30-19-21-7-3-2-4-8-21/h2-5,7-10,15-17H,6,11-14,18-19H2,1H3
InChIKeyXKLSOAPJFJAYIZ-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.95
Rot. Bonds5

About (4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

(4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 155546019) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID155546019
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cnn(C(=O)N2CCCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1
InChIInChI=1S/C24H28N4O2/c1-20-16-25-28(17-20)24(29)27-12-6-11-26(13-14-27)18-22-9-5-10-23(15-22)30-19-21-7-3-2-4-8-21/h2-5,7-10,15-17H,6,11-14,18-19H2,1H3
InChIKeyXKLSOAPJFJAYIZ-UHFFFAOYSA-N
XLogP3.95
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-Phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
CID 92135986
1-[4-[(3-Phenylmethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
CID 118526532
1-[4-[(4-Phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
CID 118526583
1-[4-[(3-Phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
CID 118526672
1-[4-[(3-Phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
CID 118526941
1-[4-[(4-Phenoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrazole-4-carbonitrile
CID 118526967
1-[4-[(3-Phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
CID 155560740
(4-Methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526454
(4-Methylpyrazol-1-yl)-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526605
[4-[(4-Phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone
CID 118526625
(4-Methylpyrazol-1-yl)-[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 118526627
[4-[(4-Phenoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone
CID 118526657

Frequently Asked Questions

What is the IUPAC name of (4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 155546019) is (4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cnn(C(=O)N2CCCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1.
What is the InChIKey of (4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is XKLSOAPJFJAYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-20-16-25-28(17-20)24(29)27-12-6-11-26(13-14-27)18-22-9-5-10-23(15-22)30-19-21-7-3-2-4-8-21/h2-5,7-10,15-17H,6,11-14,18-19H2,1H3.
What are the key properties of (4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
(4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 404.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpyrazol-1-yl)-[4-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 155546019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).