N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide

C15H12F4N4O3 — CID 998213

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12F4N4O3/c16-14(17)9-4-10(15(18)19)23(22-9)6-13(24)21-20-5-8-1-2-11-12(3-8)26-7-25-11/h1-5,14-15H,6-7H2,(H,21,24)
InChIKeyZZOJYPSXAIOUPM-UHFFFAOYSA-N
MW372.28 g/mol
LogP2.64
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 998213) has the molecular formula C15H12F4N4O3 and a molecular weight of 372.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
PubChem CID998213
Molecular FormulaC15H12F4N4O3
Molecular Weight372.28 g/mol
Exact Mass372.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H12F4N4O3/c16-14(17)9-4-10(15(18)19)23(22-9)6-13(24)21-20-5-8-1-2-11-12(3-8)26-7-25-11/h1-5,14-15H,6-7H2,(H,21,24)
InChIKeyZZOJYPSXAIOUPM-UHFFFAOYSA-N
XLogP2.64
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 6891040
CID 6891040
CID 6901535
CID 6901535
CID 6902015
CID 6902015
CID 9647433
CID 9647433
CID 44201393
CID 44201393
CID 6890516
CID 6890516
CID 9563791
CID 9563791
CID 9665649
CID 9665649
CID 2344705
CID 2344705
CID 2353576
CID 2353576
CID 3354376
CID 3354376
CID 6904310
CID 6904310

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide (CID 998213) is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)F)cc1C(F)F)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is ZZOJYPSXAIOUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O3/c16-14(17)9-4-10(15(18)19)23(22-9)6-13(24)21-20-5-8-1-2-11-12(3-8)26-7-25-11/h1-5,14-15H,6-7H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 372.28 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 998213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).