1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea

C22H20F3N7O — CID 166372399

IUPAC1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCc1cc(NC(=O)NCC(c2ccccc2)c2ncn[nH]2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N7O/c1-14-10-19(31-32(14)17-9-5-8-16(11-17)22(23,24)25)29-21(33)26-12-18(20-27-13-28-30-20)15-6-3-2-4-7-15/h2-11,13,18H,12H2,1H3,(H,27,28,30)(H2,26,29,31,33)
InChIKeyVQJXAOXDOSKRCZ-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.27
Rot. Bonds6

About 1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 166372399) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID166372399
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCc1cc(NC(=O)NCC(c2ccccc2)c2ncn[nH]2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N7O/c1-14-10-19(31-32(14)17-9-5-8-16(11-17)22(23,24)25)29-21(33)26-12-18(20-27-13-28-30-20)15-6-3-2-4-7-15/h2-11,13,18H,12H2,1H3,(H,27,28,30)(H2,26,29,31,33)
InChIKeyVQJXAOXDOSKRCZ-UHFFFAOYSA-N
XLogP4.27
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 166372399) is 1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea is Cc1cc(NC(=O)NCC(c2ccccc2)c2ncn[nH]2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is VQJXAOXDOSKRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-14-10-19(31-32(14)17-9-5-8-16(11-17)22(23,24)25)29-21(33)26-12-18(20-27-13-28-30-20)15-6-3-2-4-7-15/h2-11,13,18H,12H2,1H3,(H,27,28,30)(H2,26,29,31,33).
What are the key properties of 1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 455.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 166372399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).