5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C17H11F3N4O2 — CID 162500917

IUPAC5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESO=C=Nc1ccc(Nc2ccc(-c3cc(C(F)(F)F)[nH]n3)c(O)c2)cc1
InChIInChI=1S/C17H11F3N4O2/c18-17(19,20)16-8-14(23-24-16)13-6-5-12(7-15(13)26)22-11-3-1-10(2-4-11)21-9-25/h1-8,22,26H,(H,23,24)
InChIKeyYMUOLBILGJFZIM-UHFFFAOYSA-N
MW360.30 g/mol
LogP4.51
Rot. Bonds4

About 5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 162500917) has the molecular formula C17H11F3N4O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is 5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID162500917
Molecular FormulaC17H11F3N4O2
Molecular Weight360.30 g/mol
Exact Mass360.08
IUPAC Name5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESO=C=Nc1ccc(Nc2ccc(-c3cc(C(F)(F)F)[nH]n3)c(O)c2)cc1
InChIInChI=1S/C17H11F3N4O2/c18-17(19,20)16-8-14(23-24-16)13-6-5-12(7-15(13)26)22-11-3-1-10(2-4-11)21-9-25/h1-8,22,26H,(H,23,24)
InChIKeyYMUOLBILGJFZIM-UHFFFAOYSA-N
XLogP4.51
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[1-Phenyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 4036145
2-[3-[4-(dimethylamino)phenyl]-1H-pyrazol-5-yl]-5-fluorophenol
CID 139187835
2-[3-[4-(dimethylamino)phenyl]-1H-pyrazol-5-yl]phenol
CID 135926264
2-[1-phenyl-3-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-5-yl]phenol
CID 1299057
2-[5-Methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenol
CID 136008545
4-[2-(4-Methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 136595785
4-[1-(4-Aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-methylphenol
CID 136639545
5-(4-chloroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183361
5-[(4-chlorophenyl)methylamino]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183369
5-Amino-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183371
5-amino-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183376
5-(3,4-difluoroanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183378

Frequently Asked Questions

What is the IUPAC name of 5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 162500917) is 5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is O=C=Nc1ccc(Nc2ccc(-c3cc(C(F)(F)F)[nH]n3)c(O)c2)cc1.
What is the InChIKey of 5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is YMUOLBILGJFZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2/c18-17(19,20)16-8-14(23-24-16)13-6-5-12(7-15(13)26)22-11-3-1-10(2-4-11)21-9-25/h1-8,22,26H,(H,23,24).
What are the key properties of 5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 360.30 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isocyanatoanilino)-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 162500917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).