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

C19H21ClF2N4O4 — CID 15948819

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide
SMILESCOCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCOCC1
InChIInChI=1S/C19H21ClF2N4O4/c1-29-7-4-26(11-2-5-30-6-3-11)19(28)16-10-17(25-24-16)23-18(27)12-8-14(21)15(22)9-13(12)20/h8-11H,2-7H2,1H3,(H2,23,24,25,27)
InChIKeyJLRUTBJEIJTZMU-UHFFFAOYSA-N
MW442.85 g/mol
LogP2.86
Rot. Bonds7

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide (PubChem CID 15948819) has the molecular formula C19H21ClF2N4O4 and a molecular weight of 442.85 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide
PubChem CID15948819
Molecular FormulaC19H21ClF2N4O4
Molecular Weight442.85 g/mol
Exact Mass442.12
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide
SMILESCOCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCOCC1
InChIInChI=1S/C19H21ClF2N4O4/c1-29-7-4-26(11-2-5-30-6-3-11)19(28)16-10-17(25-24-16)23-18(27)12-8-14(21)15(22)9-13(12)20/h8-11H,2-7H2,1H3,(H2,23,24,25,27)
InChIKeyJLRUTBJEIJTZMU-UHFFFAOYSA-N
XLogP2.86
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 52.86
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-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide (CID 15948819) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide is COCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCOCC1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is JLRUTBJEIJTZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O4/c1-29-7-4-26(11-2-5-30-6-3-11)19(28)16-10-17(25-24-16)23-18(27)12-8-14(21)15(22)9-13(12)20/h8-11H,2-7H2,1H3,(H2,23,24,25,27).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 442.85 g/mol, XLogP of 2.86, 7 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-(2-methoxyethyl)-N-(oxan-4-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15948819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).