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

C20H25N3O4 — CID 142325362

IUPAC4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(C(=O)O)cc3)cn2)CC1
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(26)22-10-8-17(9-11-22)23-13-16(12-21-23)14-4-6-15(7-5-14)18(24)25/h4-7,12-13,17H,8-11H2,1-3H3,(H,24,25)
InChIKeySHMMVXWTOZWQFY-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.82
Rot. Bonds3

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

4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid (PubChem CID 142325362) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
PubChem CID142325362
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(C(=O)O)cc3)cn2)CC1
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(26)22-10-8-17(9-11-22)23-13-16(12-21-23)14-4-6-15(7-5-14)18(24)25/h4-7,12-13,17H,8-11H2,1-3H3,(H,24,25)
InChIKeySHMMVXWTOZWQFY-UHFFFAOYSA-N
XLogP3.82
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-(2-methylpyrimidin-5-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 123325395
2,6-dimethyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 172876934
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-imidazo[1,2-a]pyridin-6-ylpyrazol-1-yl)piperidine-1-carboxylate
CID 67442823
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
tert-butyl 4-[4-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172877641
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-(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-(3-cyano-5-methylphenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172989944
tert-butyl 4-[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90288181

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid (CID 142325362) is 4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(C(=O)O)cc3)cn2)CC1.
What is the InChIKey of 4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid?
The InChIKey is SHMMVXWTOZWQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(2,3)27-19(26)22-10-8-17(9-11-22)23-13-16(12-21-23)14-4-6-15(7-5-14)18(24)25/h4-7,12-13,17H,8-11H2,1-3H3,(H,24,25).
What are the key properties of 4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid?
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid has a molecular weight of 371.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 142325362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).