ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate

C12H14N4O2 — CID 608344

IUPACethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)n[nH]c1N
InChIInChI=1S/C12H14N4O2/c1-2-18-12(17)9-10(13)15-16-11(9)14-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H4,13,14,15,16)
InChIKeyXMIVVTMMJFGUOX-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.91
Rot. Bonds4

About ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate

ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate (PubChem CID 608344) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate
PubChem CID608344
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)n[nH]c1N
InChIInChI=1S/C12H14N4O2/c1-2-18-12(17)9-10(13)15-16-11(9)14-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H4,13,14,15,16)
InChIKeyXMIVVTMMJFGUOX-UHFFFAOYSA-N
XLogP1.91
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[(anilinocarbothioyl)amino]-1H-pyrazole-4-carboxylate
CID 2816406
methyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate
CID 10376624
ethyl 5-(benzylamino)-3-methyl-1H-pyrazole-4-carboxylate
CID 852511
5-Methyl-3-(4-trifluoromethyl-phenylamino)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 10710291
5-Anilino-3-methyl-4-pyrazolecarboxylic acid
CID 13446789
5-Anilino-3,7-dihydropyrazolo[5,4-d]triazin-4-one
CID 171350945
Ethyl 3-anilino-1,5-dimethyl-1H-pyrazole-4-carboxylate
CID 13446792
5-Amino-3-(phenylamino)-1h-pyrazole-4-carboxamide
CID 2357212
ethyl 5-amino-3-(4-toluidino)-1H-pyrazole-4-carboxylate
CID 12347783
Ethyl 5-amino-3-anilino-1-(2-hydroxypentyl)pyrazole-4-carboxylate
CID 177660607
1H-Pyrazole-4-carboxylic acid, 5-amino-3-(2-fluorophenylamino)-, amide
CID 6425465
ethyl 3-methyl-5-(phenylamino)-1H-pyrazole-4-carboxylate
CID 4153579

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate (CID 608344) is ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(Nc2ccccc2)n[nH]c1N.
What is the InChIKey of ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate?
The InChIKey is XMIVVTMMJFGUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-18-12(17)9-10(13)15-16-11(9)14-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H4,13,14,15,16).
What are the key properties of ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate?
ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-anilino-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 608344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).