ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate

C15H19N3O2 — CID 14500704

IUPACethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NCCc2ccccc2)n[nH]c1C
InChIInChI=1S/C15H19N3O2/c1-3-20-15(19)13-11(2)17-18-14(13)16-10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H2,16,17,18)
InChIKeyBBJLSLWBRKXQAX-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.55
Rot. Bonds6

About ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate

ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate (PubChem CID 14500704) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate
PubChem CID14500704
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Nameethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NCCc2ccccc2)n[nH]c1C
InChIInChI=1S/C15H19N3O2/c1-3-20-15(19)13-11(2)17-18-14(13)16-10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H2,16,17,18)
InChIKeyBBJLSLWBRKXQAX-UHFFFAOYSA-N
XLogP2.55
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-1-benzyl-3-methyl-1H-pyrazole-4-carboxylate
CID 692341
ethyl 5-(benzylamino)-3-methyl-1H-pyrazole-4-carboxylate
CID 852511
ethyl 5-(benzylamino)-3-methyl-1-(phenylsulfonyl)-1H-pyrazole-4-carboxylate
CID 986232
ethyl 5-(benzylamino)-3-methyl-1-[(4-methylphenyl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 986233
5-Methyl-3-(4-trifluoromethyl-phenylamino)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 10710291
5-Anilino-3-methyl-4-pyrazolecarboxylic acid
CID 13446789
ethyl 3-[(2E)-2-benzylidenehydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 12373047
ethyl 3-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 12373053
ethyl 5-methyl-3-[(2E)-2-(2-phenylethylidene)hydrazinyl]-1H-pyrazole-4-carboxylate
CID 25223686
ethyl 5-methyl-3-[(2E)-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-1H-pyrazole-4-carboxylate
CID 25223774
(3Z)-3-(1-((5-phenyl-1H-pyrazol-3-yl)amino)ethylidene)-4,5-dihydrofuran-2(3H)-one
CID 139060830
diethyl 2-{[(3-methyl-4-phenyl-1H-pyrazol-5-yl)amino]methylene}malonate
CID 4374388

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate (CID 14500704) is ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NCCc2ccccc2)n[nH]c1C.
What is the InChIKey of ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate?
The InChIKey is BBJLSLWBRKXQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-20-15(19)13-11(2)17-18-14(13)16-10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H2,16,17,18).
What are the key properties of ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate?
ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-(2-phenylethylamino)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 14500704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).