N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide

C20H20F2N4O3 — CID 46863559

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)n2nc(-c3ccc(F)c(F)c3)c3c2CCOC3)no1
InChIInChI=1S/C20H20F2N4O3/c1-20(2,3)16-9-17(25-29-16)23-19(27)26-15-6-7-28-10-12(15)18(24-26)11-4-5-13(21)14(22)8-11/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,25,27)
InChIKeyGZHMTGHLMYIKIL-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.27
Rot. Bonds2

About N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide (PubChem CID 46863559) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide
PubChem CID46863559
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)n2nc(-c3ccc(F)c(F)c3)c3c2CCOC3)no1
InChIInChI=1S/C20H20F2N4O3/c1-20(2,3)16-9-17(25-29-16)23-19(27)26-15-6-7-28-10-12(15)18(24-26)11-4-5-13(21)14(22)8-11/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,25,27)
InChIKeyGZHMTGHLMYIKIL-UHFFFAOYSA-N
XLogP4.27
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide (CID 46863559) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide is CC(C)(C)c1cc(NC(=O)n2nc(-c3ccc(F)c(F)c3)c3c2CCOC3)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide?
The InChIKey is GZHMTGHLMYIKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-20(2,3)16-9-17(25-29-16)23-19(27)26-15-6-7-28-10-12(15)18(24-26)11-4-5-13(21)14(22)8-11/h4-5,8-9H,6-7,10H2,1-3H3,(H,23,25,27).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide has a molecular weight of 402.40 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-1-carboxamide is sourced from PubChem (CID 46863559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).