[4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone

C35H34N4O3 — CID 155518073

IUPAC[4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone
SMILESO=C(N1CCN(C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
InChIInChI=1S/C35H34N4O3/c40-35(39-21-7-20-36-39)38-24-22-37(23-25-38)34(30-12-16-32(17-13-30)41-26-28-8-3-1-4-9-28)31-14-18-33(19-15-31)42-27-29-10-5-2-6-11-29/h1-21,34H,22-27H2
InChIKeyZGNZWTTYFNVIQQ-UHFFFAOYSA-N
MW558.68 g/mol
LogP6.42
Rot. Bonds9

About [4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone

[4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone (PubChem CID 155518073) has the molecular formula C35H34N4O3 and a molecular weight of 558.68 g/mol. Its IUPAC name is [4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone.

Molecular Properties

Compound Name[4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone
PubChem CID155518073
Molecular FormulaC35H34N4O3
Molecular Weight558.68 g/mol
Exact Mass558.26
IUPAC Name[4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone
SMILESO=C(N1CCN(C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
InChIInChI=1S/C35H34N4O3/c40-35(39-21-7-20-36-39)38-24-22-37(23-25-38)34(30-12-16-32(17-13-30)41-26-28-8-3-1-4-9-28)31-14-18-33(19-15-31)42-27-29-10-5-2-6-11-29/h1-21,34H,22-27H2
InChIKeyZGNZWTTYFNVIQQ-UHFFFAOYSA-N
XLogP6.42
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid
CID 97198243
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
(4-benzhydrylpiperazin-1-yl)-(2-phenylmethoxyphenyl)methanone
CID 4946404
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)methoxy]phenyl]methanethione
CID 21369711
1-[[4-(dimethylamino)phenyl]-(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5038797
1-[(4-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperazine
CID 3763712
[4-[(3-phenoxyphenyl)methyl]-1,4-diazepan-1-yl]-pyrazol-1-ylmethanone
CID 155558286
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]methanone
CID 121094263
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone?
The IUPAC name of [4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone (CID 155518073) is [4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone.
What is the SMILES notation for [4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone?
The canonical SMILES for [4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone is O=C(N1CCN(C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)CC1)n1cccn1.
What is the InChIKey of [4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone?
The InChIKey is ZGNZWTTYFNVIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O3/c40-35(39-21-7-20-36-39)38-24-22-37(23-25-38)34(30-12-16-32(17-13-30)41-26-28-8-3-1-4-9-28)31-14-18-33(19-15-31)42-27-29-10-5-2-6-11-29/h1-21,34H,22-27H2.
What are the key properties of [4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone?
[4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone has a molecular weight of 558.68 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrazol-1-ylmethanone is sourced from PubChem (CID 155518073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).