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

C13H15N3O2 — CID 4153579

IUPACethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)n[nH]c1C
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)11-9(2)15-16-12(11)14-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,14,15,16)
InChIKeyKKCODVXPLCOIJD-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.64
Rot. Bonds4

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

ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 4153579) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID4153579
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccccc2)n[nH]c1C
InChIInChI=1S/C13H15N3O2/c1-3-18-13(17)11-9(2)15-16-12(11)14-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,14,15,16)
InChIKeyKKCODVXPLCOIJD-UHFFFAOYSA-N
XLogP2.64
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
Pyrazole-4-carboxylic acid, 5-(4-methoxyphenylamino)-3-methyl-, ethyl ester
CID 331174
5-Anilino-3-methyl-4-pyrazolecarboxylic acid
CID 13446789
Methyl 5-amino-3-methyl-1-phenylpyrazole-4-carboxylate
CID 5309817
2-Ethoxyethyl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate
CID 44573824
2-Ethoxyethyl 5-amino-1-phenyl-3-propan-2-ylpyrazole-4-carboxylate
CID 44573825
2-Ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573935
(3Z)-3-(1-((5-phenyl-1H-pyrazol-3-yl)amino)ethylidene)-4,5-dihydrofuran-2(3H)-one
CID 139060830
Ethyl 3-anilino-1,5-dimethyl-1H-pyrazole-4-carboxylate
CID 13446792
Diethyl 5-anilino-1H-pyrazole-3,4-dicarboxylate
CID 15143111

Frequently Asked Questions

What is the IUPAC name of ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate (CID 4153579) is ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(Nc2ccccc2)n[nH]c1C.
What is the InChIKey of ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is KKCODVXPLCOIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-18-13(17)11-9(2)15-16-12(11)14-10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H2,14,15,16).
What are the key properties of ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anilino-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 4153579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).