ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate

C15H19N3O2 — CID 852512

IUPACethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C)c1NCc1ccccc1
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)13-11(2)17-18(3)14(13)16-10-12-8-6-5-7-9-12/h5-9,16H,4,10H2,1-3H3
InChIKeyQDNYGNOZSDBNER-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.52
Rot. Bonds5

About ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate

ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 852512) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
PubChem CID852512
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C)c1NCc1ccccc1
InChIInChI=1S/C15H19N3O2/c1-4-20-15(19)13-11(2)17-18(3)14(13)16-10-12-8-6-5-7-9-12/h5-9,16H,4,10H2,1-3H3
InChIKeyQDNYGNOZSDBNER-UHFFFAOYSA-N
XLogP2.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
CID 10664236
5-[(3-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carboxylic acid
CID 63757585
5-(benzylamino)-1-methyltriazole-4-carboxamide
CID 12745324
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
ethyl 5-(2-aminopropanoylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 110478908
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693554
diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
ethyl 5-(benzylamino)-3-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 53204793
5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756519
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
ethyl 1,3-dimethyl-4-(phenylmethoxycarbonylaminomethyl)pyrazole-5-carboxylate
CID 165430985
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate (CID 852512) is ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(C)c1NCc1ccccc1.
What is the InChIKey of ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is QDNYGNOZSDBNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-20-15(19)13-11(2)17-18(3)14(13)16-10-12-8-6-5-7-9-12/h5-9,16H,4,10H2,1-3H3.
What are the key properties of ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate?
ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 852512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).