1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

C26H37FN2O — CID 58330439

IUPAC1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCCCCCN1N=C(C(=O)C[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)CC1c1ccc(F)cc1
InChIInChI=1S/C26H37FN2O/c1-5-6-7-14-29-23(18-8-10-21(27)11-9-18)17-22(28-29)24(30)16-20-15-19-12-13-26(20,4)25(19,2)3/h8-11,19-20,23H,5-7,12-17H2,1-4H3/t19-,20+,23?,26-/m0/s1
InChIKeyWXCKPCAZYRUJBI-WHPUTTHLSA-N
MW412.59 g/mol
LogP6.54
Rot. Bonds8

About 1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone

1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (PubChem CID 58330439) has the molecular formula C26H37FN2O and a molecular weight of 412.59 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
PubChem CID58330439
Molecular FormulaC26H37FN2O
Molecular Weight412.59 g/mol
Exact Mass412.29
IUPAC Name1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
SMILESCCCCCN1N=C(C(=O)C[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)CC1c1ccc(F)cc1
InChIInChI=1S/C26H37FN2O/c1-5-6-7-14-29-23(18-8-10-21(27)11-9-18)17-22(28-29)24(30)16-20-15-19-12-13-26(20,4)25(19,2)3/h8-11,19-20,23H,5-7,12-17H2,1-4H3/t19-,20+,23?,26-/m0/s1
InChIKeyWXCKPCAZYRUJBI-WHPUTTHLSA-N
XLogP6.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone (CID 58330439) is 1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is CCCCCN1N=C(C(=O)C[C@H]2C[C@@H]3CC[C@]2(C)C3(C)C)CC1c1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
The InChIKey is WXCKPCAZYRUJBI-WHPUTTHLSA-N. The full InChI is InChI=1S/C26H37FN2O/c1-5-6-7-14-29-23(18-8-10-21(27)11-9-18)17-22(28-29)24(30)16-20-15-19-12-13-26(20,4)25(19,2)3/h8-11,19-20,23H,5-7,12-17H2,1-4H3/t19-,20+,23?,26-/m0/s1.
What are the key properties of 1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone?
1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone has a molecular weight of 412.59 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone is sourced from PubChem (CID 58330439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).