(1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one

C23H21FN2O — CID 71065466

IUPAC(1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one
SMILESCn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)C2=O)cc1-c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O/c1-26-22(14-6-8-20(24)9-7-14)13-21(25-26)16-3-2-15-10-17-4-5-18(23(17)27)12-19(15)11-16/h2-3,6-9,11,13,17-18H,4-5,10,12H2,1H3/t17-,18+/m0/s1
InChIKeyTVXKVRDQFIUTFF-ZWKOTPCHSA-N
MW360.43 g/mol
LogP4.59
Rot. Bonds2

About (1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one

(1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one (PubChem CID 71065466) has the molecular formula C23H21FN2O and a molecular weight of 360.43 g/mol. Its IUPAC name is (1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one.

Molecular Properties

Compound Name(1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one
PubChem CID71065466
Molecular FormulaC23H21FN2O
Molecular Weight360.43 g/mol
Exact Mass360.16
IUPAC Name(1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one
SMILESCn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)C2=O)cc1-c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O/c1-26-22(14-6-8-20(24)9-7-14)13-21(25-26)16-3-2-15-10-17-4-5-18(23(17)27)12-19(15)11-16/h2-3,6-9,11,13,17-18H,4-5,10,12H2,1H3/t17-,18+/m0/s1
InChIKeyTVXKVRDQFIUTFF-ZWKOTPCHSA-N
XLogP4.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one?
The IUPAC name of (1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one (CID 71065466) is (1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one.
What is the SMILES notation for (1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one?
The canonical SMILES for (1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one is Cn1nc(-c2ccc3c(c2)C[C@H]2CC[C@@H](C3)C2=O)cc1-c1ccc(F)cc1.
What is the InChIKey of (1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one?
The InChIKey is TVXKVRDQFIUTFF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H21FN2O/c1-26-22(14-6-8-20(24)9-7-14)13-21(25-26)16-3-2-15-10-17-4-5-18(23(17)27)12-19(15)11-16/h2-3,6-9,11,13,17-18H,4-5,10,12H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one?
(1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one has a molecular weight of 360.43 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S)-5-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-trien-13-one is sourced from PubChem (CID 71065466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).