[1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone

C20H22ClN5O2 — CID 60508626

IUPAC[1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1CN1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C20H22ClN5O2/c1-14-19(15(2)28-23-14)13-24-7-9-25(10-8-24)20(27)16-11-22-26(12-16)18-5-3-17(21)4-6-18/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyQGIHBYWBZDVXFT-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.09
Rot. Bonds4

About [1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone

[1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 60508626) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is [1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID60508626
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name[1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1noc(C)c1CN1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C20H22ClN5O2/c1-14-19(15(2)28-23-14)13-24-7-9-25(10-8-24)20(27)16-11-22-26(12-16)18-5-3-17(21)4-6-18/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyQGIHBYWBZDVXFT-UHFFFAOYSA-N
XLogP3.09
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone (CID 60508626) is [1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1noc(C)c1CN1CCN(C(=O)c2cnn(-c3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is QGIHBYWBZDVXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-14-19(15(2)28-23-14)13-24-7-9-25(10-8-24)20(27)16-11-22-26(12-16)18-5-3-17(21)4-6-18/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone?
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 399.88 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)pyrazol-4-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 60508626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).