ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate

C20H27N3O4 — CID 122692164

IUPACethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H27N3O4/c1-7-26-18(24)17-11-14(2)21-23(17)16-10-8-9-15(12-16)13-22(6)19(25)27-20(3,4)5/h8-12H,7,13H2,1-6H3
InChIKeyVKRPLRPOKTVBSM-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.72
Rot. Bonds5

About ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate

ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate (PubChem CID 122692164) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate
PubChem CID122692164
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1cccc(CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H27N3O4/c1-7-26-18(24)17-11-14(2)21-23(17)16-10-8-9-15(12-16)13-22(6)19(25)27-20(3,4)5/h8-12H,7,13H2,1-6H3
InChIKeyVKRPLRPOKTVBSM-UHFFFAOYSA-N
XLogP3.72
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 134397826
ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate
CID 134396871
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647
tert-butyl N-[[3-(4-formyl-3-methylphenyl)phenyl]methyl]-N-methylcarbamate
CID 91244259
[2-[benzyl(methyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 18273670
tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 60510983
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
CID 107242997

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate (CID 122692164) is ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1-c1cccc(CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate?
The InChIKey is VKRPLRPOKTVBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-7-26-18(24)17-11-14(2)21-23(17)16-10-8-9-15(12-16)13-22(6)19(25)27-20(3,4)5/h8-12H,7,13H2,1-6H3.
What are the key properties of ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate?
ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 122692164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).