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

C22H21N5O2 — CID 118526941

IUPAC1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1
InChIInChI=1S/C22H21N5O2/c23-14-19-15-24-27(17-19)22(28)26-11-9-25(10-12-26)16-18-5-4-8-21(13-18)29-20-6-2-1-3-7-20/h1-8,13,15,17H,9-12,16H2
InChIKeyQXAOXNWNCDEGGM-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.33
Rot. Bonds4

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

1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile (PubChem CID 118526941) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
PubChem CID118526941
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1
InChIInChI=1S/C22H21N5O2/c23-14-19-15-24-27(17-19)22(28)26-11-9-25(10-12-26)16-18-5-4-8-21(13-18)29-20-6-2-1-3-7-20/h1-8,13,15,17H,9-12,16H2
InChIKeyQXAOXNWNCDEGGM-UHFFFAOYSA-N
XLogP3.33
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.33
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]piperazine-1-carbonyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile (CID 118526941) is 1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile is N#Cc1cnn(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1.
What is the InChIKey of 1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile?
The InChIKey is QXAOXNWNCDEGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c23-14-19-15-24-27(17-19)22(28)26-11-9-25(10-12-26)16-18-5-4-8-21(13-18)29-20-6-2-1-3-7-20/h1-8,13,15,17H,9-12,16H2.
What are the key properties of 1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile?
1-[4-[(3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile has a molecular weight of 387.44 g/mol, XLogP of 3.33, 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]piperazine-1-carbonyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 118526941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).