[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

C27H32N4O3 — CID 55368510

IUPAC[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC3CCCO3)CC2)c1
InChIInChI=1S/C27H32N4O3/c1-33-23-10-5-9-22(17-23)26-25(20-31(28-26)18-21-7-3-2-4-8-21)27(32)30-14-12-29(13-15-30)19-24-11-6-16-34-24/h2-5,7-10,17,20,24H,6,11-16,18-19H2,1H3
InChIKeyPCPNJOKCHJIXLK-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.54
Rot. Bonds7

About [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 55368510) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID55368510
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC3CCCO3)CC2)c1
InChIInChI=1S/C27H32N4O3/c1-33-23-10-5-9-22(17-23)26-25(20-31(28-26)18-21-7-3-2-4-8-21)27(32)30-14-12-29(13-15-30)19-24-11-6-16-34-24/h2-5,7-10,17,20,24H,6,11-16,18-19H2,1H3
InChIKeyPCPNJOKCHJIXLK-UHFFFAOYSA-N
XLogP3.54
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-aminopiperidin-1-yl)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119374601
2-[4-[1-benzyl-3-(3-methoxyphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 60601188
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119416124
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 43016854
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31566098
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 97115765
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574853
1-benzyl-3-(3-methoxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
CID 112796000
[(2S)-2-ethylmorpholin-4-yl]-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 38002651
(1-benzyl-3-phenylpyrazol-4-yl)-(2-methylmorpholin-4-yl)methanone
CID 24575611
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 99959511
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 74243553

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (CID 55368510) is [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CC3CCCO3)CC2)c1.
What is the InChIKey of [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is PCPNJOKCHJIXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-33-23-10-5-9-22(17-23)26-25(20-31(28-26)18-21-7-3-2-4-8-21)27(32)30-14-12-29(13-15-30)19-24-11-6-16-34-24/h2-5,7-10,17,20,24H,6,11-16,18-19H2,1H3.
What are the key properties of [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 460.58 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55368510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).