ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate

C13H12Cl2N4O3 — CID 2307477

IUPACethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)n[nH]c1N
InChIInChI=1S/C13H12Cl2N4O3/c1-2-22-13(21)9-10(16)18-19-11(9)17-12(20)7-4-3-6(14)5-8(7)15/h3-5H,2H2,1H3,(H4,16,17,18,19,20)
InChIKeyADDUDVCBOFBWDM-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.73
Rot. Bonds4

About ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate

ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate (PubChem CID 2307477) has the molecular formula C13H12Cl2N4O3 and a molecular weight of 343.17 g/mol. Its IUPAC name is ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate
PubChem CID2307477
Molecular FormulaC13H12Cl2N4O3
Molecular Weight343.17 g/mol
Exact Mass342.03
IUPAC Nameethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)n[nH]c1N
InChIInChI=1S/C13H12Cl2N4O3/c1-2-22-13(21)9-10(16)18-19-11(9)17-12(20)7-4-3-6(14)5-8(7)15/h3-5H,2H2,1H3,(H4,16,17,18,19,20)
InChIKeyADDUDVCBOFBWDM-UHFFFAOYSA-N
XLogP2.73
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.73
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-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate (CID 2307477) is ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)n[nH]c1N.
What is the InChIKey of ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
The InChIKey is ADDUDVCBOFBWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O3/c1-2-22-13(21)9-10(16)18-19-11(9)17-12(20)7-4-3-6(14)5-8(7)15/h3-5H,2H2,1H3,(H4,16,17,18,19,20).
What are the key properties of ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate?
ethyl 5-amino-3-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate has a molecular weight of 343.17 g/mol, XLogP of 2.73, 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-[(2,4-dichlorobenzoyl)amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2307477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).