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

C22H20ClF3N4O2 — CID 57335037

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)NC1CCCc2ccc(O)cc21
InChIInChI=1S/C22H20ClF3N4O2/c23-14-4-2-5-15(9-14)30-16(10-20(29-30)22(24,25)26)12-27-21(32)28-19-6-1-3-13-7-8-17(31)11-18(13)19/h2,4-5,7-11,19,31H,1,3,6,12H2,(H2,27,28,32)
InChIKeyXBADYHYMKVYDID-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.13
Rot. Bonds4

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

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 57335037) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
PubChem CID57335037
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)NC1CCCc2ccc(O)cc21
InChIInChI=1S/C22H20ClF3N4O2/c23-14-4-2-5-15(9-14)30-16(10-20(29-30)22(24,25)26)12-27-21(32)28-19-6-1-3-13-7-8-17(31)11-18(13)19/h2,4-5,7-11,19,31H,1,3,6,12H2,(H2,27,28,32)
InChIKeyXBADYHYMKVYDID-UHFFFAOYSA-N
XLogP5.13
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.13
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)-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)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 57335037) is 1-[[1-(3-chlorophenyl)-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)-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)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)NC1CCCc2ccc(O)cc21.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The InChIKey is XBADYHYMKVYDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c23-14-4-2-5-15(9-14)30-16(10-20(29-30)22(24,25)26)12-27-21(32)28-19-6-1-3-13-7-8-17(31)11-18(13)19/h2,4-5,7-11,19,31H,1,3,6,12H2,(H2,27,28,32).
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 464.88 g/mol, XLogP of 5.13, 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)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 57335037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).