tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate

C25H29N3O5 — CID 57469201

IUPACtert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate
SMILESCC(C)Oc1cc(OCc2ccccc2)cc(C(=O)Nc2ccn(C(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C25H29N3O5/c1-17(2)32-21-14-19(13-20(15-21)31-16-18-9-7-6-8-10-18)23(29)26-22-11-12-28(27-22)24(30)33-25(3,4)5/h6-15,17H,16H2,1-5H3,(H,26,27,29)
InChIKeyXVZDYBIQLDYBEY-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.28
Rot. Bonds7

About tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate

tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate (PubChem CID 57469201) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate
PubChem CID57469201
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nametert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate
SMILESCC(C)Oc1cc(OCc2ccccc2)cc(C(=O)Nc2ccn(C(=O)OC(C)(C)C)n2)c1
InChIInChI=1S/C25H29N3O5/c1-17(2)32-21-14-19(13-20(15-21)31-16-18-9-7-6-8-10-18)23(29)26-22-11-12-28(27-22)24(30)33-25(3,4)5/h6-15,17H,16H2,1-5H3,(H,26,27,29)
InChIKeyXVZDYBIQLDYBEY-UHFFFAOYSA-N
XLogP5.28
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylate
CID 59127185
3-(2-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-phenylmethoxybenzamide
CID 142694067
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921195
3-[(2S)-butan-2-yl]oxy-N-(5-methylpyrazin-2-yl)-5-phenylmethoxybenzamide
CID 143391703
3-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyrazole-1-carboxylic acid
CID 66921093
N-(5-acetyl-2-pyridinyl)-3,5-bis(phenylmethoxy)benzamide
CID 142197494
[1-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-phenylmethoxyphenoxy]cyclobutyl] formate
CID 89048732
3-[(2-fluorophenyl)methoxy]-5-propan-2-yloxy-N-pyridin-2-ylbenzamide
CID 59735848
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
3,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 2791610
3-fluoro-4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]benzoic acid
CID 59864238
1-N,3-N-bis(3,4-dichlorophenyl)-5-phenylmethoxybenzene-1,3-dicarboxamide
CID 10303103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate (CID 57469201) is tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate is CC(C)Oc1cc(OCc2ccccc2)cc(C(=O)Nc2ccn(C(=O)OC(C)(C)C)n2)c1.
What is the InChIKey of tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate?
The InChIKey is XVZDYBIQLDYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-17(2)32-21-14-19(13-20(15-21)31-16-18-9-7-6-8-10-18)23(29)26-22-11-12-28(27-22)24(30)33-25(3,4)5/h6-15,17H,16H2,1-5H3,(H,26,27,29).
What are the key properties of tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate?
tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-phenylmethoxy-5-propan-2-yloxybenzoyl)amino]pyrazole-1-carboxylate is sourced from PubChem (CID 57469201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).