ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate

C17H15ClN4O3 — CID 86835010

IUPACethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)c3cc(Cl)c[nH]3)cc2)n1
InChIInChI=1S/C17H15ClN4O3/c1-2-25-17(24)14-7-8-22(21-14)13-5-3-12(4-6-13)20-16(23)15-9-11(18)10-19-15/h3-10,19H,2H2,1H3,(H,20,23)
InChIKeyKNMNVJULBHEPEQ-UHFFFAOYSA-N
MW358.79 g/mol
LogP3.28
Rot. Bonds5

About ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 86835010) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID86835010
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Nameethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)c3cc(Cl)c[nH]3)cc2)n1
InChIInChI=1S/C17H15ClN4O3/c1-2-25-17(24)14-7-8-22(21-14)13-5-3-12(4-6-13)20-16(23)15-9-11(18)10-19-15/h3-10,19H,2H2,1H3,(H,20,23)
InChIKeyKNMNVJULBHEPEQ-UHFFFAOYSA-N
XLogP3.28
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]carbamate
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ethyl 1-[3-[[2-chloro-5-(methylsulfamoyl)benzoyl]amino]phenyl]pyrazole-3-carboxylate
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4-chloro-N-(3-ethoxyphenyl)-1H-pyrrole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate (CID 86835010) is ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(NC(=O)c3cc(Cl)c[nH]3)cc2)n1.
What is the InChIKey of ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is KNMNVJULBHEPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-2-25-17(24)14-7-8-22(21-14)13-5-3-12(4-6-13)20-16(23)15-9-11(18)10-19-15/h3-10,19H,2H2,1H3,(H,20,23).
What are the key properties of ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 358.79 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(4-chloro-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 86835010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).