3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one

C21H25ClN4O3 — CID 92760991

IUPAC3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one
SMILESCc1cc(C(=O)N2CCC(n3c(=O)oc4ccc(Cl)cc43)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C21H25ClN4O3/c1-13-11-17(26(23-13)21(2,3)4)19(27)24-9-7-15(8-10-24)25-16-12-14(22)5-6-18(16)29-20(25)28/h5-6,11-12,15H,7-10H2,1-4H3
InChIKeyYWLMKJDFJCVPRL-UHFFFAOYSA-N
MW416.91 g/mol
LogP3.99
Rot. Bonds2

About 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one

3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one (PubChem CID 92760991) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one
PubChem CID92760991
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one
SMILESCc1cc(C(=O)N2CCC(n3c(=O)oc4ccc(Cl)cc43)CC2)n(C(C)(C)C)n1
InChIInChI=1S/C21H25ClN4O3/c1-13-11-17(26(23-13)21(2,3)4)19(27)24-9-7-15(8-10-24)25-16-12-14(22)5-6-18(16)29-20(25)28/h5-6,11-12,15H,7-10H2,1-4H3
InChIKeyYWLMKJDFJCVPRL-UHFFFAOYSA-N
XLogP3.99
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one with MolForge

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Related Compounds

5-tert-butyl-3-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1,3-benzoxazol-2-one
CID 46085813
3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 74225526
3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
CID 46081488
3-[1-(3,4-difluorobenzoyl)piperidin-4-yl]-5-fluoro-1,3-benzoxazol-2-one
CID 46081499
5-chloro-3-[1-(cyclohexanecarbonyl)piperidin-3-yl]-1,3-benzoxazol-2-one
CID 46959716
methyl 3-[1-(2,5-difluorobenzoyl)piperidin-4-yl]-2-oxo-1,3-benzoxazole-5-carboxylate
CID 71958328
5-chloro-3-[(3S)-1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperidin-3-yl]-1,3-benzoxazol-2-one
CID 95808212
3-cyclopentyl-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82479715
3-[(3R)-1-(adamantane-1-carbonyl)piperidin-3-yl]-5-chloro-1,3-benzoxazol-2-one
CID 92571892
4-(5-cyano-2-oxo-1,3-benzoxazol-3-yl)piperidine-1-carboxylic acid
CID 123739597
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(2-tert-butyl-5-methylpyrazol-3-yl)methanone
CID 42691706

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one (CID 92760991) is 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one is Cc1cc(C(=O)N2CCC(n3c(=O)oc4ccc(Cl)cc43)CC2)n(C(C)(C)C)n1.
What is the InChIKey of 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one?
The InChIKey is YWLMKJDFJCVPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-13-11-17(26(23-13)21(2,3)4)19(27)24-9-7-15(8-10-24)25-16-12-14(22)5-6-18(16)29-20(25)28/h5-6,11-12,15H,7-10H2,1-4H3.
What are the key properties of 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one?
3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one has a molecular weight of 416.91 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-tert-butyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-5-chloro-1,3-benzoxazol-2-one is sourced from PubChem (CID 92760991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).