[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone

C20H21ClN4O3 — CID 19472458

IUPAC[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccccc2Cl)n1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C20H21ClN4O3/c21-17-5-1-2-6-19(17)28-15-25-8-7-18(22-25)20(26)24-11-9-23(10-12-24)14-16-4-3-13-27-16/h1-8,13H,9-12,14-15H2
InChIKeyUPULOEVEYZFIJQ-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.12
Rot. Bonds6

About [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone

[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19472458) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID19472458
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccn(COc2ccccc2Cl)n1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C20H21ClN4O3/c21-17-5-1-2-6-19(17)28-15-25-8-7-18(22-25)20(26)24-11-9-23(10-12-24)14-16-4-3-13-27-16/h1-8,13H,9-12,14-15H2
InChIKeyUPULOEVEYZFIJQ-UHFFFAOYSA-N
XLogP3.12
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472452
[1-[(2,4-difluorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19473171
[1-[(3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19472964
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472453
(1-ethylpyrazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19279222
(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19290847
tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752610
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
CID 19472780
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19472855
[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19472858
[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19472896
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472687

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone (CID 19472458) is [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccn(COc2ccccc2Cl)n1)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is UPULOEVEYZFIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-17-5-1-2-6-19(17)28-15-25-8-7-18(22-25)20(26)24-11-9-23(10-12-24)14-16-4-3-13-27-16/h1-8,13H,9-12,14-15H2.
What are the key properties of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone?
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 400.87 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19472458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).