ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate

C25H29N3O4 — CID 134397826

IUPACethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1cccc(CN(Cc2ccccc2)C(=O)OC(C)C)c1
InChIInChI=1S/C25H29N3O4/c1-5-31-24(29)23-14-19(4)26-28(23)22-13-9-12-21(15-22)17-27(25(30)32-18(2)3)16-20-10-7-6-8-11-20/h6-15,18H,5,16-17H2,1-4H3
InChIKeyZKMFBVLEIROMBV-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.90
Rot. Bonds8

About ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate

ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate (PubChem CID 134397826) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate
PubChem CID134397826
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nameethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1-c1cccc(CN(Cc2ccccc2)C(=O)OC(C)C)c1
InChIInChI=1S/C25H29N3O4/c1-5-31-24(29)23-14-19(4)26-28(23)22-13-9-12-21(15-22)17-27(25(30)32-18(2)3)16-20-10-7-6-8-11-20/h6-15,18H,5,16-17H2,1-4H3
InChIKeyZKMFBVLEIROMBV-UHFFFAOYSA-N
XLogP4.90
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-methyl-2-[3-(phenylmethoxymethyl)phenyl]pyrazole-3-carboxylate
CID 134396871
ethyl 5-methyl-2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylate
CID 122692164
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
benzyl N-[[3-[5-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;hydrochloride
CID 165029035
[2-[benzyl(methyl)amino]-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 18273670
methyl 5-methyl-2-[4-(phenylmethoxycarbonylaminomethyl)phenyl]pyrazole-3-carboxylate
CID 142316753
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide
CID 126681539
ethyl 3-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50883494
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[(2-methylbutylamino)-phenylmethyl]phenyl]pyrazole-3-carboxamide
CID 126681707
N-(4-ethoxyphenyl)-5-methyl-2-phenylpyrazole-3-carboxamide
CID 110685989
3-[3-(1,3-benzodioxol-5-yl)-5-ethoxycarbonylpyrazol-1-yl]benzoic acid
CID 2381073
(2S)-2-[[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl-methylcarbamoyl]amino]propanoic acid
CID 126446033

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate (CID 134397826) is ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1-c1cccc(CN(Cc2ccccc2)C(=O)OC(C)C)c1.
What is the InChIKey of ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is ZKMFBVLEIROMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-5-31-24(29)23-14-19(4)26-28(23)22-13-9-12-21(15-22)17-27(25(30)32-18(2)3)16-20-10-7-6-8-11-20/h6-15,18H,5,16-17H2,1-4H3.
What are the key properties of ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate?
ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 435.52 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[benzyl(propan-2-yloxycarbonyl)amino]methyl]phenyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 134397826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).