ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate

C18H17ClN4O2 — CID 15394812

IUPACethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(Cl)cc2)nn(-c2ccccc2)c1N
InChIInChI=1S/C18H17ClN4O2/c1-2-25-18(24)15-16(20)23(14-6-4-3-5-7-14)22-17(15)21-13-10-8-12(19)9-11-13/h3-11H,2,20H2,1H3,(H,21,22)
InChIKeyGXXOYELCNZOHAW-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.03
Rot. Bonds5

About ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate

ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate (PubChem CID 15394812) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate
PubChem CID15394812
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Nameethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(Cl)cc2)nn(-c2ccccc2)c1N
InChIInChI=1S/C18H17ClN4O2/c1-2-25-18(24)15-16(20)23(14-6-4-3-5-7-14)22-17(15)21-13-10-8-12(19)9-11-13/h3-11H,2,20H2,1H3,(H,21,22)
InChIKeyGXXOYELCNZOHAW-UHFFFAOYSA-N
XLogP4.03
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-3-(ethylamino)-1-phenylpyrazole-4-carboxylate
CID 102808113
ethane;ethyl 2-amino-4-anilino-6-methylpyrimidine-5-carboxylate
CID 144539371
ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 16750657
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676
5-amino-N-[4-[[5-amino-3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]amino]phenyl]-3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxamide
CID 139225071
methyl 5-amino-3-(2-methoxyethylamino)-1-phenylpyrazole-4-carboxylate
CID 102808106
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate
CID 44573827
ethyl 3-amino-1-(4-chlorophenyl)pyrazole-5-carboxylate
CID 177207575
ethyl 4-(4-chloroanilino)-1-methyl-2-oxoquinoline-3-carboxylate
CID 3058687
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate (CID 15394812) is ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(Nc2ccc(Cl)cc2)nn(-c2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate?
The InChIKey is GXXOYELCNZOHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-2-25-18(24)15-16(20)23(14-6-4-3-5-7-14)22-17(15)21-13-10-8-12(19)9-11-13/h3-11H,2,20H2,1H3,(H,21,22).
What are the key properties of ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate?
ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-(4-chloroanilino)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 15394812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).