7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine

C22H18F2N4O3 — CID 23624298

IUPAC7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine
SMILES[O-][n+]1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C22H18F2N4O3/c23-22(24)31-19-6-5-15(10-20(19)30-13-14-3-4-14)18-7-8-25-21-11-17(26-28(18)21)16-2-1-9-27(29)12-16/h1-2,5-12,14,22H,3-4,13H2
InChIKeyWEZKAVBVBABLRE-UHFFFAOYSA-N
MW424.41 g/mol
LogP4.09
Rot. Bonds7

About 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine

7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 23624298) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID23624298
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine
SMILES[O-][n+]1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C22H18F2N4O3/c23-22(24)31-19-6-5-15(10-20(19)30-13-14-3-4-14)18-7-8-25-21-11-17(26-28(18)21)16-2-1-9-27(29)12-16/h1-2,5-12,14,22H,3-4,13H2
InChIKeyWEZKAVBVBABLRE-UHFFFAOYSA-N
XLogP4.09
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine (CID 23624298) is 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine is [O-][n+]1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1.
What is the InChIKey of 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is WEZKAVBVBABLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c23-22(24)31-19-6-5-15(10-20(19)30-13-14-3-4-14)18-7-8-25-21-11-17(26-28(18)21)16-2-1-9-27(29)12-16/h1-2,5-12,14,22H,3-4,13H2.
What are the key properties of 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine?
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 424.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-3-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 23624298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).