N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea

C17H13F3N4O — CID 2812808

IUPAC1-phenyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)N3C=CC(=N3)C(F)(F)F
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)15-10-11-24(23-15)14-8-6-13(7-9-14)22-16(25)21-12-4-2-1-3-5-12/h1-11H,(H2,21,22,25)
InChIKeyHSBABDCPWMXWQN-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.40
Rot. Bonds3

About N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea

N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea (PubChem CID 2812808) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-phenyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound NameN-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
PubChem CID2812808
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name1-phenyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)N3C=CC(=N3)C(F)(F)F
InChIInChI=1S/C17H13F3N4O/c18-17(19,20)15-10-11-24(23-15)14-8-6-13(7-9-14)22-16(25)21-12-4-2-1-3-5-12/h1-11H,(H2,21,22,25)
InChIKeyHSBABDCPWMXWQN-UHFFFAOYSA-N
XLogP3.40
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity446

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluorophenyl)-3-(1-phenyl-5-propylpyrazol-4-yl)urea
CID 2807997
N-(3,5-dimethylphenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2812810
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-(3-fluorophenyl)urea
CID 122455265
1-[4-(4-Butyltriazol-1-yl)phenyl]-3-(2-fluorophenyl)urea
CID 122494828
1-[4-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 2809255
CID 2809268
CID 2809268
1-[1-(4-Chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(4-fluorophenyl)urea
CID 3546266
N-[2-(1-phenylpyrazol-3-yl)ethyl]azetidine-1-carboxamide
CID 53594758
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
N-(3-chlorophenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2809257
4-(3-(trifluoromethyl)-1H-pyrazol-1-yl)aniline
CID 688686

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea?
The IUPAC name of N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea (CID 2812808) is 1-phenyl-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea?
The canonical SMILES for N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea is C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)N3C=CC(=N3)C(F)(F)F.
What is the InChIKey of N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea?
The InChIKey is HSBABDCPWMXWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c18-17(19,20)15-10-11-24(23-15)14-8-6-13(7-9-14)22-16(25)21-12-4-2-1-3-5-12/h1-11H,(H2,21,22,25).
What are the key properties of N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea?
N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea has a molecular weight of 346.31 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea is sourced from PubChem (CID 2812808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).