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

C21H21F2N3O3 — CID 25159310

IUPAC4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
SMILESCC(c1ccc(OC(F)F)c(OCC2CC2)c1)n1ccc(-c2cc[n+]([O-])cc2)n1
InChIInChI=1S/C21H21F2N3O3/c1-14(26-11-8-18(24-26)16-6-9-25(27)10-7-16)17-4-5-19(29-21(22)23)20(12-17)28-13-15-2-3-15/h4-12,14-15,21H,2-3,13H2,1H3
InChIKeyMNUWFEQOIAURRM-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.18
Rot. Bonds8

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

4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium (PubChem CID 25159310) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
PubChem CID25159310
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
SMILESCC(c1ccc(OC(F)F)c(OCC2CC2)c1)n1ccc(-c2cc[n+]([O-])cc2)n1
InChIInChI=1S/C21H21F2N3O3/c1-14(26-11-8-18(24-26)16-6-9-25(27)10-7-16)17-4-5-19(29-21(22)23)20(12-17)28-13-15-2-3-15/h4-12,14-15,21H,2-3,13H2,1H3
InChIKeyMNUWFEQOIAURRM-UHFFFAOYSA-N
XLogP4.18
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.18
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'}

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Related Compounds

4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-1-oxidopyridin-1-ium
CID 25115133
(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
1-[4-(cyclopropylmethoxy)-3-(difluoromethoxy)phenyl]ethanamine
CID 126963402
2-(cyclopropylmethoxy)-1-(difluoromethoxy)-4-hexan-3-ylbenzene
CID 174834345
3,5-dichloro-4-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]propyl]pyridine
CID 71201853
2-[4-[1-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 25115822
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 1-methylimidazole-4-carboxylate
CID 118519529
[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-pyridin-3-ylmethanamine
CID 68521776
7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidine
CID 24776132
1-(cyclopropylmethoxy)-2-(difluoromethoxy)benzene
CID 54215709
5-(1-butan-2-ylpyrazol-3-yl)-3-(difluoromethoxy)pyridin-2-amine
CID 123584834
[5-chlorooxy-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-pyridinyl] hypochlorite
CID 134323952

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium?
The IUPAC name of 4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium (CID 25159310) is 4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium?
The canonical SMILES for 4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium is CC(c1ccc(OC(F)F)c(OCC2CC2)c1)n1ccc(-c2cc[n+]([O-])cc2)n1.
What is the InChIKey of 4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium?
The InChIKey is MNUWFEQOIAURRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-14(26-11-8-18(24-26)16-6-9-25(27)10-7-16)17-4-5-19(29-21(22)23)20(12-17)28-13-15-2-3-15/h4-12,14-15,21H,2-3,13H2,1H3.
What are the key properties of 4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium?
4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium has a molecular weight of 401.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl]pyrazol-3-yl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 25159310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).