1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea

C22H16F3N5O3 — CID 24859990

IUPAC1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2cc[n+]([O-])cc2)cc1)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)15-2-7-20(30-11-1-10-26-30)19(14-15)28-21(31)27-16-3-5-17(6-4-16)33-18-8-12-29(32)13-9-18/h1-14H,(H2,27,28,31)
InChIKeyZVOORTVABXMBJB-UHFFFAOYSA-N
MW455.40 g/mol
LogP4.96
Rot. Bonds5

About 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea

1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 24859990) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID24859990
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2cc[n+]([O-])cc2)cc1)Nc1cc(C(F)(F)F)ccc1-n1cccn1
InChIInChI=1S/C22H16F3N5O3/c23-22(24,25)15-2-7-20(30-11-1-10-26-30)19(14-15)28-21(31)27-16-3-5-17(6-4-16)33-18-8-12-29(32)13-9-18/h1-14H,(H2,27,28,31)
InChIKeyZVOORTVABXMBJB-UHFFFAOYSA-N
XLogP4.96
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 54.96
H-Bond Donors ≤ 52
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

1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 24859989
5-amino-1-[4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]imidazole-4-carboxamide
CID 11590915
4-methoxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725440
N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725448
N-methyl-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11540549
4-pyrazol-1-yl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725796
2-(4-methoxyphenoxy)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 26725520
2-(2,5-dimethoxyphenyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 78817314
3,4-difluoro-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725502
4-[4-[[5-(difluoromethyl)-2-pyrazol-1-ylphenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 143211462
3-(2,5-dimethoxyphenyl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide
CID 38079555
N-methyl-4-[4-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919791

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea (CID 24859990) is 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Oc2cc[n+]([O-])cc2)cc1)Nc1cc(C(F)(F)F)ccc1-n1cccn1.
What is the InChIKey of 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is ZVOORTVABXMBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c23-22(24,25)15-2-7-20(30-11-1-10-26-30)19(14-15)28-21(31)27-16-3-5-17(6-4-16)33-18-8-12-29(32)13-9-18/h1-14H,(H2,27,28,31).
What are the key properties of 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 455.40 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-oxidopyridin-1-ium-4-yl)oxyphenyl]-3-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24859990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).