5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride

C16H22ClF3N6O2 — CID 120812770

IUPAC5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride
SMILESCc1oc(-c2cnn(C)c2)nc1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C16H21F3N6O2.ClH/c1-10-13(23-15(27-10)11-7-22-24(2)9-11)14(26)21-8-12(16(17,18)19)25-5-3-20-4-6-25;/h7,9,12,20H,3-6,8H2,1-2H3,(H,21,26);1H
InChIKeyBARUDDORIOMTKQ-UHFFFAOYSA-N
MW422.84 g/mol
LogP1.37
Rot. Bonds5

About 5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride

5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 120812770) has the molecular formula C16H22ClF3N6O2 and a molecular weight of 422.84 g/mol. Its IUPAC name is 5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride
PubChem CID120812770
Molecular FormulaC16H22ClF3N6O2
Molecular Weight422.84 g/mol
Exact Mass422.14
IUPAC Name5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride
SMILESCc1oc(-c2cnn(C)c2)nc1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C16H21F3N6O2.ClH/c1-10-13(23-15(27-10)11-7-22-24(2)9-11)14(26)21-8-12(16(17,18)19)25-5-3-20-4-6-25;/h7,9,12,20H,3-6,8H2,1-2H3,(H,21,26);1H
InChIKeyBARUDDORIOMTKQ-UHFFFAOYSA-N
XLogP1.37
TPSA88.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride?
The IUPAC name of 5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride (CID 120812770) is 5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride?
The canonical SMILES for 5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride is Cc1oc(-c2cnn(C)c2)nc1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride?
The InChIKey is BARUDDORIOMTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O2.ClH/c1-10-13(23-15(27-10)11-7-22-24(2)9-11)14(26)21-8-12(16(17,18)19)25-5-3-20-4-6-25;/h7,9,12,20H,3-6,8H2,1-2H3,(H,21,26);1H.
What are the key properties of 5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride?
5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 422.84 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1-methylpyrazol-4-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120812770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).