1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

C23H22ClF3N4O2 — CID 57335634

IUPAC1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESCc1c(C(F)(F)F)nn(-c2cccc(Cl)c2)c1CNC(=O)NC1CCCc2ccc(O)cc21
InChIInChI=1S/C23H22ClF3N4O2/c1-13-20(31(30-21(13)23(25,26)27)16-6-3-5-15(24)10-16)12-28-22(33)29-19-7-2-4-14-8-9-17(32)11-18(14)19/h3,5-6,8-11,19,32H,2,4,7,12H2,1H3,(H2,28,29,33)
InChIKeyYEYSFARTXFUBGT-UHFFFAOYSA-N
MW478.90 g/mol
LogP5.44
Rot. Bonds4

About 1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea

1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 57335634) has the molecular formula C23H22ClF3N4O2 and a molecular weight of 478.90 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
PubChem CID57335634
Molecular FormulaC23H22ClF3N4O2
Molecular Weight478.90 g/mol
Exact Mass478.14
IUPAC Name1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESCc1c(C(F)(F)F)nn(-c2cccc(Cl)c2)c1CNC(=O)NC1CCCc2ccc(O)cc21
InChIInChI=1S/C23H22ClF3N4O2/c1-13-20(31(30-21(13)23(25,26)27)16-6-3-5-15(24)10-16)12-28-22(33)29-19-7-2-4-14-8-9-17(32)11-18(14)19/h3,5-6,8-11,19,32H,2,4,7,12H2,1H3,(H2,28,29,33)
InChIKeyYEYSFARTXFUBGT-UHFFFAOYSA-N
XLogP5.44
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 57335634) is 1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea is Cc1c(C(F)(F)F)nn(-c2cccc(Cl)c2)c1CNC(=O)NC1CCCc2ccc(O)cc21.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The InChIKey is YEYSFARTXFUBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2/c1-13-20(31(30-21(13)23(25,26)27)16-6-3-5-15(24)10-16)12-28-22(33)29-19-7-2-4-14-8-9-17(32)11-18(14)19/h3,5-6,8-11,19,32H,2,4,7,12H2,1H3,(H2,28,29,33).
What are the key properties of 1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 478.90 g/mol, XLogP of 5.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 57335634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).