ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate

C13H13ClN4O3 — CID 1207981

IUPACethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)n[nH]c1N
InChIInChI=1S/C13H13ClN4O3/c1-2-21-13(20)9-10(15)17-18-11(9)16-12(19)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H4,15,16,17,18,19)
InChIKeyFBWSXYOGGTZSQM-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.07
Rot. Bonds4

About ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate

ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate (PubChem CID 1207981) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate
PubChem CID1207981
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Nameethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)n[nH]c1N
InChIInChI=1S/C13H13ClN4O3/c1-2-21-13(20)9-10(15)17-18-11(9)16-12(19)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H4,15,16,17,18,19)
InChIKeyFBWSXYOGGTZSQM-UHFFFAOYSA-N
XLogP2.07
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate (CID 1207981) is ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)n[nH]c1N.
What is the InChIKey of ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The InChIKey is FBWSXYOGGTZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-21-13(20)9-10(15)17-18-11(9)16-12(19)7-3-5-8(14)6-4-7/h3-6H,2H2,1H3,(H4,15,16,17,18,19).
What are the key properties of ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
ethyl 5-amino-3-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate has a molecular weight of 308.73 g/mol, XLogP of 2.07, 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-[(4-chlorobenzoyl)amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 1207981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).