4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium

C20H19F2N3O3 — CID 25115133

IUPAC4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccc(-c2ccn(Cc3ccc(OC(F)F)c(OCC4CC4)c3)n2)cc1
InChIInChI=1S/C20H19F2N3O3/c21-20(22)28-18-4-3-15(11-19(18)27-13-14-1-2-14)12-24-8-7-17(23-24)16-5-9-25(26)10-6-16/h3-11,14,20H,1-2,12-13H2
InChIKeyKIXFNBUAPPRJHR-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.62
Rot. Bonds8

About 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium

4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium (PubChem CID 25115133) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
PubChem CID25115133
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccc(-c2ccn(Cc3ccc(OC(F)F)c(OCC4CC4)c3)n2)cc1
InChIInChI=1S/C20H19F2N3O3/c21-20(22)28-18-4-3-15(11-19(18)27-13-14-1-2-14)12-24-8-7-17(23-24)16-5-9-25(26)10-6-16/h3-11,14,20H,1-2,12-13H2
InChIKeyKIXFNBUAPPRJHR-UHFFFAOYSA-N
XLogP3.62
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 25115822
4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
CID 25159310
(2S)-2-amino-N-[3-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]propanamide
CID 25120503
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine
CID 24776132
1-(cyclopropylmethoxy)-2-(difluoromethoxy)benzene
CID 54215709
[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl propan-2-yl carbonate
CID 89485014
4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrrolidin-2-one
CID 169091004
2-[3-(cyclobutylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole
CID 141172015
4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium
CID 142771714
3-[4-(difluoromethoxy)-3-[(4-methoxyphenyl)methoxy]phenyl]-1-(oxiran-2-ylmethyl)pyrazole
CID 167212337
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
CID 19705417
2-(cyclopropylmethoxy)-1-(difluoromethoxy)-4-hexan-3-ylbenzene
CID 174834345

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium?
The IUPAC name of 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium (CID 25115133) is 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium?
The canonical SMILES for 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium is [O-][n+]1ccc(-c2ccn(Cc3ccc(OC(F)F)c(OCC4CC4)c3)n2)cc1.
What is the InChIKey of 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium?
The InChIKey is KIXFNBUAPPRJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c21-20(22)28-18-4-3-15(11-19(18)27-13-14-1-2-14)12-24-8-7-17(23-24)16-5-9-25(26)10-6-16/h3-11,14,20H,1-2,12-13H2.
What are the key properties of 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium?
4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium has a molecular weight of 387.39 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 25115133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).