2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid

C22H29N3O4 — CID 171362114

IUPAC2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cnn(CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H29N3O4/c1-15-18(6-5-7-19(15)20(26)27)17-12-23-25(14-17)13-16-8-10-24(11-9-16)21(28)29-22(2,3)4/h5-7,12,14,16H,8-11,13H2,1-4H3,(H,26,27)
InChIKeyBOGYBSRXLRCJJQ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.20
Rot. Bonds4

About 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid

2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid (PubChem CID 171362114) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid
PubChem CID171362114
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1cnn(CC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C22H29N3O4/c1-15-18(6-5-7-19(15)20(26)27)17-12-23-25(14-17)13-16-8-10-24(11-9-16)21(28)29-22(2,3)4/h5-7,12,14,16H,8-11,13H2,1-4H3,(H,26,27)
InChIKeyBOGYBSRXLRCJJQ-UHFFFAOYSA-N
XLogP4.20
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid with MolForge

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Related Compounds

tert-butyl 4-[[4-(4-fluoro-2-hydroxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172907087
tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 171921646
tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 171919908
tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172914764
tert-butyl 4-[[4-(2-amino-4-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166513769
tert-butyl 4-[[4-(5-amino-3-chloro-2-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 166595346
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 169043353
tert-butyl 4-[[4-[3-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172990006
tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155740342
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883
tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 164929983

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid (CID 171362114) is 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid is Cc1c(C(=O)O)cccc1-c1cnn(CC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid?
The InChIKey is BOGYBSRXLRCJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-15-18(6-5-7-19(15)20(26)27)17-12-23-25(14-17)13-16-8-10-24(11-9-16)21(28)29-22(2,3)4/h5-7,12,14,16H,8-11,13H2,1-4H3,(H,26,27).
What are the key properties of 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid?
2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid has a molecular weight of 399.49 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 171362114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).