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

C13H14ClN3O2 — CID 14500687

IUPACethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)n[nH]c1C
InChIInChI=1S/C13H14ClN3O2/c1-3-19-13(18)11-8(2)16-17-12(11)15-10-6-4-5-9(14)7-10/h4-7H,3H2,1-2H3,(H2,15,16,17)
InChIKeyCMBPZAISXVRNFQ-UHFFFAOYSA-N
MW279.73 g/mol
LogP3.29
Rot. Bonds4

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

ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 14500687) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID14500687
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Nameethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)n[nH]c1C
InChIInChI=1S/C13H14ClN3O2/c1-3-19-13(18)11-8(2)16-17-12(11)15-10-6-4-5-9(14)7-10/h4-7H,3H2,1-2H3,(H2,15,16,17)
InChIKeyCMBPZAISXVRNFQ-UHFFFAOYSA-N
XLogP3.29
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 2729923
ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376080
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-(3-chloroanilino)-6,7-dimethylquinoxaline-2-carboxylate
CID 50764977
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 5-(3-chloroanilino)pyridine-3-carboxylate
CID 82535073
ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
CID 67068489
ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 58357449
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975
ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 2731867

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate (CID 14500687) is ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(Nc2cccc(Cl)c2)n[nH]c1C.
What is the InChIKey of ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is CMBPZAISXVRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-3-19-13(18)11-8(2)16-17-12(11)15-10-6-4-5-9(14)7-10/h4-7H,3H2,1-2H3,(H2,15,16,17).
What are the key properties of ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 279.73 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 14500687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).