ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate

C17H21N3O4 — CID 165430985

IUPACethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(CNC(=O)OCc2ccccc2)c(C)nn1C
InChIInChI=1S/C17H21N3O4/c1-4-23-16(21)15-14(12(2)19-20(15)3)10-18-17(22)24-11-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,18,22)
InChIKeyNTAWXYKSPJADIB-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.33
Rot. Bonds6

About ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate

ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate (PubChem CID 165430985) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate
PubChem CID165430985
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(CNC(=O)OCc2ccccc2)c(C)nn1C
InChIInChI=1S/C17H21N3O4/c1-4-23-16(21)15-14(12(2)19-20(15)3)10-18-17(22)24-11-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,18,22)
InChIKeyNTAWXYKSPJADIB-UHFFFAOYSA-N
XLogP2.33
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate
CID 110717257
ethyl 4-ethyl-1,3-dimethylpyrazole-5-carboxylate
CID 151322614
benzyl N-[(3-methyl-1-phenylmethoxypyrazol-4-yl)methyl]carbamate
CID 71561573
benzene;ethyl N-benzylcarbamate
CID 67715166
phenyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 79036776
ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
benzyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 130161324
benzyl N-[(4-methyl-1,3-oxazol-5-yl)methyl]carbamate
CID 23532304
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate (CID 165430985) is ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(CNC(=O)OCc2ccccc2)c(C)nn1C.
What is the InChIKey of ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate?
The InChIKey is NTAWXYKSPJADIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-23-16(21)15-14(12(2)19-20(15)3)10-18-17(22)24-11-13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,18,22).
What are the key properties of ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate?
ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 165430985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).