2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid

C22H29N3O4 — CID 172876934

IUPAC2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
SMILESCc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C(=O)O
InChIInChI=1S/C22H29N3O4/c1-14-10-16(11-15(2)19(14)20(26)27)17-12-23-25(13-17)18-6-8-24(9-7-18)21(28)29-22(3,4)5/h10-13,18H,6-9H2,1-5H3,(H,26,27)
InChIKeyZZQMZPFUDHVDMK-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.44
Rot. Bonds3

About 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid

2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid (PubChem CID 172876934) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
PubChem CID172876934
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
SMILESCc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C(=O)O
InChIInChI=1S/C22H29N3O4/c1-14-10-16(11-15(2)19(14)20(26)27)17-12-23-25(13-17)18-6-8-24(9-7-18)21(28)29-22(3,4)5/h10-13,18H,6-9H2,1-5H3,(H,26,27)
InChIKeyZZQMZPFUDHVDMK-UHFFFAOYSA-N
XLogP4.44
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid with MolForge

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Related Compounds

4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
tert-butyl 4-[4-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944
2-fluoro-5-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 171906130
tert-butyl 4-[4-(6-aminonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172677769
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
tert-butyl 4-[4-(4-cyano-2-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 170855204
tert-butyl 4-[4-(1H-pyrrolo[3,2-b]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 58532272
tert-butyl 4-(4-imidazo[1,2-a]pyridin-6-ylpyrazol-1-yl)piperidine-1-carboxylate
CID 67442823
tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172877641
tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90288181
4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid
CID 171365273

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid (CID 172876934) is 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid is Cc1cc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid?
The InChIKey is ZZQMZPFUDHVDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14-10-16(11-15(2)19(14)20(26)27)17-12-23-25(13-17)18-6-8-24(9-7-18)21(28)29-22(3,4)5/h10-13,18H,6-9H2,1-5H3,(H,26,27).
What are the key properties of 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid?
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid has a molecular weight of 399.49 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 172876934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).