1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea

C18H13F4N5O3 — CID 2808390

IUPAC1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
SMILESCc1ccc(NC(=O)Nc2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1F
InChIInChI=1S/C18H13F4N5O3/c1-10-2-3-11(8-14(10)19)24-17(28)25-15-9-23-26(16(15)18(20,21)22)12-4-6-13(7-5-12)27(29)30/h2-9H,1H3,(H2,24,25,28)
InChIKeyFWURIVGMZILAGM-UHFFFAOYSA-N
MW423.33 g/mol
LogP4.89
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea

1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea (PubChem CID 2808390) has the molecular formula C18H13F4N5O3 and a molecular weight of 423.33 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
PubChem CID2808390
Molecular FormulaC18H13F4N5O3
Molecular Weight423.33 g/mol
Exact Mass423.10
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
SMILESCc1ccc(NC(=O)Nc2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1F
InChIInChI=1S/C18H13F4N5O3/c1-10-2-3-11(8-14(10)19)24-17(28)25-15-9-23-26(16(15)18(20,21)22)12-4-6-13(7-5-12)27(29)30/h2-9H,1H3,(H2,24,25,28)
InChIKeyFWURIVGMZILAGM-UHFFFAOYSA-N
XLogP4.89
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-N'-[4-(trifluoromethyl)phenyl]urea
CID 2807796
N-[3,5-di(trifluoromethyl)phenyl]-N'-[1-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl]urea
CID 2808387
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 3793280
1-[3,5-Bis(trifluoromethyl)phenyl]-3-(1-phenyl-5-propylpyrazol-4-yl)urea
CID 2808000
1-(4-Fluorophenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 2808388
5-methyl-1-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327158
1-(2,4-Difluorophenyl)-3-(1,3-diphenylpyrazol-4-yl)urea
CID 2811284
1-(4-methylphenyl)-4H-pyrazolo[4,5-d]pyrimidin-5-one
CID 39860221
1-(4-Fluorophenyl)-3-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]urea
CID 134120263
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 21104990
1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(2-methyl-3-nitrophenyl)urea
CID 53632001
1-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3-(4-methyl-2-nitrophenyl)urea
CID 54259745

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea (CID 2808390) is 1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea is Cc1ccc(NC(=O)Nc2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
The InChIKey is FWURIVGMZILAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N5O3/c1-10-2-3-11(8-14(10)19)24-17(28)25-15-9-23-26(16(15)18(20,21)22)12-4-6-13(7-5-12)27(29)30/h2-9H,1H3,(H2,24,25,28).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea?
1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea has a molecular weight of 423.33 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 2808390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).