2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde

C20H19ClF3N5O2 — CID 87651647

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CCN(c2ccc(-c3cnco3)cc2)CC1
InChIInChI=1S/C20H19ClF3N5O2/c1-13-18(21)19(20(22,23)24)26-29(13)17(11-30)28-8-6-27(7-9-28)15-4-2-14(3-5-15)16-10-25-12-31-16/h2-5,10-12,17H,6-9H2,1H3
InChIKeyLBLJGWNEAYTGEI-UHFFFAOYSA-N
MW453.85 g/mol
LogP4.04
Rot. Bonds5

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde (PubChem CID 87651647) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde
PubChem CID87651647
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CCN(c2ccc(-c3cnco3)cc2)CC1
InChIInChI=1S/C20H19ClF3N5O2/c1-13-18(21)19(20(22,23)24)26-29(13)17(11-30)28-8-6-27(7-9-28)15-4-2-14(3-5-15)16-10-25-12-31-16/h2-5,10-12,17H,6-9H2,1H3
InChIKeyLBLJGWNEAYTGEI-UHFFFAOYSA-N
XLogP4.04
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde (CID 87651647) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde is Cc1c(Cl)c(C(F)(F)F)nn1C(C=O)N1CCN(c2ccc(-c3cnco3)cc2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde?
The InChIKey is LBLJGWNEAYTGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c1-13-18(21)19(20(22,23)24)26-29(13)17(11-30)28-8-6-27(7-9-28)15-4-2-14(3-5-15)16-10-25-12-31-16/h2-5,10-12,17H,6-9H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde has a molecular weight of 453.85 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-[4-(1,3-oxazol-5-yl)phenyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87651647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).