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

C17H19ClF2N4O4 — CID 15948818

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide
SMILESCOCCN(CCOC)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C17H19ClF2N4O4/c1-27-5-3-24(4-6-28-2)17(26)14-9-15(23-22-14)21-16(25)10-7-12(19)13(20)8-11(10)18/h7-9H,3-6H2,1-2H3,(H2,21,22,23,25)
InChIKeyQCVMNTORLZWQOH-UHFFFAOYSA-N
MW416.81 g/mol
LogP2.33
Rot. Bonds9

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide (PubChem CID 15948818) has the molecular formula C17H19ClF2N4O4 and a molecular weight of 416.81 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide
PubChem CID15948818
Molecular FormulaC17H19ClF2N4O4
Molecular Weight416.81 g/mol
Exact Mass416.11
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide
SMILESCOCCN(CCOC)C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C17H19ClF2N4O4/c1-27-5-3-24(4-6-28-2)17(26)14-9-15(23-22-14)21-16(25)10-7-12(19)13(20)8-11(10)18/h7-9H,3-6H2,1-2H3,(H2,21,22,23,25)
InChIKeyQCVMNTORLZWQOH-UHFFFAOYSA-N
XLogP2.33
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide (CID 15948818) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide is COCCN(CCOC)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-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is QCVMNTORLZWQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O4/c1-27-5-3-24(4-6-28-2)17(26)14-9-15(23-22-14)21-16(25)10-7-12(19)13(20)8-11(10)18/h7-9H,3-6H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 416.81 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N,N-bis(2-methoxyethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15948818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).