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

C23H23N5O2 — CID 155560740

IUPAC1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1
InChIInChI=1S/C23H23N5O2/c24-14-21-15-25-28(17-21)23(29)27-11-9-26(10-12-27)16-20-7-4-8-22(13-20)30-18-19-5-2-1-3-6-19/h1-8,13,15,17H,9-12,16,18H2
InChIKeyHZYQBEORXNJMCI-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.12
Rot. Bonds5

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

1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile (PubChem CID 155560740) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
PubChem CID155560740
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1
InChIInChI=1S/C23H23N5O2/c24-14-21-15-25-28(17-21)23(29)27-11-9-26(10-12-27)16-20-7-4-8-22(13-20)30-18-19-5-2-1-3-6-19/h1-8,13,15,17H,9-12,16,18H2
InChIKeyHZYQBEORXNJMCI-UHFFFAOYSA-N
XLogP3.12
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.12
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]piperazine-1-carbonyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile (CID 155560740) is 1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile is N#Cc1cnn(C(=O)N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1.
What is the InChIKey of 1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile?
The InChIKey is HZYQBEORXNJMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c24-14-21-15-25-28(17-21)23(29)27-11-9-26(10-12-27)16-20-7-4-8-22(13-20)30-18-19-5-2-1-3-6-19/h1-8,13,15,17H,9-12,16,18H2.
What are the key properties of 1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile?
1-[4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.12, 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]piperazine-1-carbonyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155560740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).