1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea

C16H16F6N4O — CID 19333996

IUPAC1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F6N4O/c1-10-8-13(16(20,21)22)25-26(10)7-3-6-23-14(27)24-12-5-2-4-11(9-12)15(17,18)19/h2,4-5,8-9H,3,6-7H2,1H3,(H2,23,24,27)
InChIKeyNOLNLYYOCDANHN-UHFFFAOYSA-N
MW394.32 g/mol
LogP4.44
Rot. Bonds5

About 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 19333996) has the molecular formula C16H16F6N4O and a molecular weight of 394.32 g/mol. Its IUPAC name is 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID19333996
Molecular FormulaC16H16F6N4O
Molecular Weight394.32 g/mol
Exact Mass394.12
IUPAC Name1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F6N4O/c1-10-8-13(16(20,21)22)25-26(10)7-3-6-23-14(27)24-12-5-2-4-11(9-12)15(17,18)19/h2,4-5,8-9H,3,6-7H2,1H3,(H2,23,24,27)
InChIKeyNOLNLYYOCDANHN-UHFFFAOYSA-N
XLogP4.44
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19333992
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-phenylthiourea
CID 19334188
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide
CID 2225442
1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 166207403
1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90556420
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopentanecarboxamide
CID 35290168
N-[4-methyl-2-[3-(trifluoromethyl)anilino]quinolin-6-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 20910556
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78780752

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 19333996) is 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(C(F)(F)F)nn1CCCNC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NOLNLYYOCDANHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N4O/c1-10-8-13(16(20,21)22)25-26(10)7-3-6-23-14(27)24-12-5-2-4-11(9-12)15(17,18)19/h2,4-5,8-9H,3,6-7H2,1H3,(H2,23,24,27).
What are the key properties of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 394.32 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 19333996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).