3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide

C15H15ClF2N4O2 — CID 15947764

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C15H15ClF2N4O2/c1-3-22(4-2)15(24)12-7-13(21-20-12)19-14(23)8-5-10(17)11(18)6-9(8)16/h5-7H,3-4H2,1-2H3,(H2,19,20,21,23)
InChIKeyJACSEHALGYQNCP-UHFFFAOYSA-N
MW356.76 g/mol
LogP3.08
Rot. Bonds5

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide (PubChem CID 15947764) has the molecular formula C15H15ClF2N4O2 and a molecular weight of 356.76 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide
PubChem CID15947764
Molecular FormulaC15H15ClF2N4O2
Molecular Weight356.76 g/mol
Exact Mass356.09
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C15H15ClF2N4O2/c1-3-22(4-2)15(24)12-7-13(21-20-12)19-14(23)8-5-10(17)11(18)6-9(8)16/h5-7H,3-4H2,1-2H3,(H2,19,20,21,23)
InChIKeyJACSEHALGYQNCP-UHFFFAOYSA-N
XLogP3.08
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide (CID 15947764) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide is CCN(CC)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide?
The InChIKey is JACSEHALGYQNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF2N4O2/c1-3-22(4-2)15(24)12-7-13(21-20-12)19-14(23)8-5-10(17)11(18)6-9(8)16/h5-7H,3-4H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide has a molecular weight of 356.76 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-diethyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15947764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).