1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

C18H23FN4O — CID 96562901

IUPAC1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@H]1c2cccc(F)c2CC[C@H]1C)c1cnn(C)c1
InChIInChI=1S/C18H23FN4O/c1-11-7-8-14-15(5-4-6-16(14)19)17(11)22-18(24)21-12(2)13-9-20-23(3)10-13/h4-6,9-12,17H,7-8H2,1-3H3,(H2,21,22,24)/t11-,12+,17-/m1/s1
InChIKeyZWOJWJOXWAFFOJ-BWACUDIHSA-N
MW330.41 g/mol
LogP3.24
Rot. Bonds3

About 1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 96562901) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID96562901
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@H]1c2cccc(F)c2CC[C@H]1C)c1cnn(C)c1
InChIInChI=1S/C18H23FN4O/c1-11-7-8-14-15(5-4-6-16(14)19)17(11)22-18(24)21-12(2)13-9-20-23(3)10-13/h4-6,9-12,17H,7-8H2,1-3H3,(H2,21,22,24)/t11-,12+,17-/m1/s1
InChIKeyZWOJWJOXWAFFOJ-BWACUDIHSA-N
XLogP3.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 96562901) is 1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is C[C@H](NC(=O)N[C@H]1c2cccc(F)c2CC[C@H]1C)c1cnn(C)c1.
What is the InChIKey of 1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is ZWOJWJOXWAFFOJ-BWACUDIHSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-11-7-8-14-15(5-4-6-16(14)19)17(11)22-18(24)21-12(2)13-9-20-23(3)10-13/h4-6,9-12,17H,7-8H2,1-3H3,(H2,21,22,24)/t11-,12+,17-/m1/s1.
What are the key properties of 1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 330.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 96562901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).