1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea

C22H20ClF3N4O2 — CID 66889484

IUPAC1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cccc2c1C[C@H](O)CC2
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/h1-6,9-10,17,31H,7-8,11-12H2,(H2,27,28,32)/t17-/m1/s1
InChIKeyWTFGFCWOYYKAID-QGZVFWFLSA-N
MW464.88 g/mol
LogP4.72
Rot. Bonds4

About 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea

1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea (PubChem CID 66889484) 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-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
PubChem CID66889484
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Name1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cccc2c1C[C@H](O)CC2
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/h1-6,9-10,17,31H,7-8,11-12H2,(H2,27,28,32)/t17-/m1/s1
InChIKeyWTFGFCWOYYKAID-QGZVFWFLSA-N
XLogP4.72
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.72
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-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea (CID 66889484) is 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)Nc1cccc2c1C[C@H](O)CC2.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
The InChIKey is WTFGFCWOYYKAID-QGZVFWFLSA-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/h1-6,9-10,17,31H,7-8,11-12H2,(H2,27,28,32)/t17-/m1/s1.
What are the key properties of 1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea?
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea has a molecular weight of 464.88 g/mol, XLogP of 4.72, 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-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 66889484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).