tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate

C19H25N3O6 — CID 59127185

IUPACtert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate
SMILESCOC[C@H](C)Oc1cc(O)cc(C(=O)Nc2ccn(C(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C19H25N3O6/c1-12(11-26-5)27-15-9-13(8-14(23)10-15)17(24)20-16-6-7-22(21-16)18(25)28-19(2,3)4/h6-10,12,23H,11H2,1-5H3,(H,20,21,24)/t12-/m0/s1
InChIKeyHCMCWVXJLJLBBH-LBPRGKRZSA-N
MW391.42 g/mol
LogP3.04
Rot. Bonds6

About tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate

tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate (PubChem CID 59127185) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate
PubChem CID59127185
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Nametert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate
SMILESCOC[C@H](C)Oc1cc(O)cc(C(=O)Nc2ccn(C(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C19H25N3O6/c1-12(11-26-5)27-15-9-13(8-14(23)10-15)17(24)20-16-6-7-22(21-16)18(25)28-19(2,3)4/h6-10,12,23H,11H2,1-5H3,(H,20,21,24)/t12-/m0/s1
InChIKeyHCMCWVXJLJLBBH-LBPRGKRZSA-N
XLogP3.04
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
CID 66921093
tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate
CID 57469201
3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-hydroxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59127122
methyl 6-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylate
CID 58852339
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 142693047
3-[[3-(4-ethoxycarbonylphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
CID 66920856
potassium;hydride;3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 173004850
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide
CID 142720114
3-(4-cyanophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11654366
3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 142720171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate (CID 59127185) is tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate is COC[C@H](C)Oc1cc(O)cc(C(=O)Nc2ccn(C(=O)OC(C)(C)C)n2)c1.
What is the InChIKey of tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate?
The InChIKey is HCMCWVXJLJLBBH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-12(11-26-5)27-15-9-13(8-14(23)10-15)17(24)20-16-6-7-22(21-16)18(25)28-19(2,3)4/h6-10,12,23H,11H2,1-5H3,(H,20,21,24)/t12-/m0/s1.
What are the key properties of tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate?
tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 59127185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).