1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea

C17H21FN4O — CID 124888829

IUPAC1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea
SMILESCC(C)n1ncc2c1C[C@@H](NC(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C17H21FN4O/c1-11(2)22-16-9-15(6-3-12(16)10-19-22)21-17(23)20-14-7-4-13(18)5-8-14/h4-5,7-8,10-11,15H,3,6,9H2,1-2H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyQBAVSMXKSRDJJB-HNNXBMFYSA-N
MW316.38 g/mol
LogP3.28
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea

1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea (PubChem CID 124888829) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea
PubChem CID124888829
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea
SMILESCC(C)n1ncc2c1C[C@@H](NC(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C17H21FN4O/c1-11(2)22-16-9-15(6-3-12(16)10-19-22)21-17(23)20-14-7-4-13(18)5-8-14/h4-5,7-8,10-11,15H,3,6,9H2,1-2H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyQBAVSMXKSRDJJB-HNNXBMFYSA-N
XLogP3.28
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea (CID 124888829) is 1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea is CC(C)n1ncc2c1C[C@@H](NC(=O)Nc1ccc(F)cc1)CC2.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea?
The InChIKey is QBAVSMXKSRDJJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-11(2)22-16-9-15(6-3-12(16)10-19-22)21-17(23)20-14-7-4-13(18)5-8-14/h4-5,7-8,10-11,15H,3,6,9H2,1-2H3,(H2,20,21,23)/t15-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea?
1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea has a molecular weight of 316.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(6S)-1-propan-2-yl-4,5,6,7-tetrahydroindazol-6-yl]urea is sourced from PubChem (CID 124888829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).