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

C21H20F3N5O2 — CID 57335489

IUPAC1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccnc1)NC1CCCc2ccc(O)cc21
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)19-9-15(29(28-19)14-4-2-8-25-11-14)12-26-20(31)27-18-5-1-3-13-6-7-16(30)10-17(13)18/h2,4,6-11,18,30H,1,3,5,12H2,(H2,26,27,31)
InChIKeyQTONSDHQJLMMFT-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.87
Rot. Bonds4

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

1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 57335489) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID57335489
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1cccnc1)NC1CCCc2ccc(O)cc21
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)19-9-15(29(28-19)14-4-2-8-25-11-14)12-26-20(31)27-18-5-1-3-13-6-7-16(30)10-17(13)18/h2,4,6-11,18,30H,1,3,5,12H2,(H2,26,27,31)
InChIKeyQTONSDHQJLMMFT-UHFFFAOYSA-N
XLogP3.87
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(3-chlorophenyl)-3-cyclopropylpyrazol-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;1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 87691518
1-[(3-tert-butyl-1-hexylpyrazol-5-yl)methyl]-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 57335339
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyridin-3-ylurea
CID 71238405
1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 87087889
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-(3-nitroso-2,3-dihydro-1H-inden-5-yl)propanamide
CID 91238259
1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(6-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 166243977
3-[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
CID 122012602
1-[(2-imidazol-1-ylphenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 60580591
N-[(1R)-7-propan-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-pyridin-3-ylacetamide
CID 126768985
5-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-3-carboxamide
CID 71243890
3-[1-[2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-2-carboxamide
CID 151027295
1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71237862

Frequently Asked Questions

What is the IUPAC name of 1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 57335489) is 1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1cccnc1)NC1CCCc2ccc(O)cc21.
What is the InChIKey of 1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is QTONSDHQJLMMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)19-9-15(29(28-19)14-4-2-8-25-11-14)12-26-20(31)27-18-5-1-3-13-6-7-16(30)10-17(13)18/h2,4,6-11,18,30H,1,3,5,12H2,(H2,26,27,31).
What are the key properties of 1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 431.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 57335489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).