N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide

C26H36FN3O — CID 58330501

IUPACN-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide
SMILESCCCCCN1N=C(C(=O)NC[C@@H]2CCC3C(C)(C)C34CC24)CC1c1ccccc1F
InChIInChI=1S/C26H36FN3O/c1-4-5-8-13-30-22(18-9-6-7-10-20(18)27)14-21(29-30)24(31)28-16-17-11-12-23-25(2,3)26(23)15-19(17)26/h6-7,9-10,17,19,22-23H,4-5,8,11-16H2,1-3H3,(H,28,31)/t17-,19?,22?,23?,26?/m0/s1
InChIKeyFSNYNVGXTOULKL-UWVZKALFSA-N
MW425.59 g/mol
LogP5.31
Rot. Bonds8

About N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide

N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 58330501) has the molecular formula C26H36FN3O and a molecular weight of 425.59 g/mol. Its IUPAC name is N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID58330501
Molecular FormulaC26H36FN3O
Molecular Weight425.59 g/mol
Exact Mass425.28
IUPAC NameN-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide
SMILESCCCCCN1N=C(C(=O)NC[C@@H]2CCC3C(C)(C)C34CC24)CC1c1ccccc1F
InChIInChI=1S/C26H36FN3O/c1-4-5-8-13-30-22(18-9-6-7-10-20(18)27)14-21(29-30)24(31)28-16-17-11-12-23-25(2,3)26(23)15-19(17)26/h6-7,9-10,17,19,22-23H,4-5,8,11-16H2,1-3H3,(H,28,31)/t17-,19?,22?,23?,26?/m0/s1
InChIKeyFSNYNVGXTOULKL-UWVZKALFSA-N
XLogP5.31
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide with MolForge

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Related Compounds

3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide
CID 25230667
3-(2-fluorophenyl)-2-pentyl-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydropyrazole-5-carboxamide
CID 25230599
3-(2-fluorophenyl)-N-[3-[3-methyl-2-(methylamino)phenyl]but-3-enyl]-2-pentyl-3,4-dihydropyrazole-5-carboxamide
CID 143778908
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
1-[3-(1-benzothiophen-3-yl)-2-pentyl-3,4-dihydropyrazol-5-yl]-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 123522538
(3R)-3-phenyl-2-propyl-3,4-dihydropyrazole-5-carboxylic acid
CID 129411431
1-(2-butyl-3-phenyl-3,4-dihydropyrazol-5-yl)-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 123417357
2-fluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzamide
CID 79359338
(4-chloro-1-methylpyrazol-5-yl)-[(2R)-2-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 51856497
1-[2-[(3S)-5-(2-chlorophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-propylurea
CID 93129586
1-N'-(2,6-difluorophenyl)-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979858
4-amino-1-butyl-5-(2-fluorophenyl)pyrrolidin-2-one
CID 82193210

Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide (CID 58330501) is N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide is CCCCCN1N=C(C(=O)NC[C@@H]2CCC3C(C)(C)C34CC24)CC1c1ccccc1F.
What is the InChIKey of N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is FSNYNVGXTOULKL-UWVZKALFSA-N. The full InChI is InChI=1S/C26H36FN3O/c1-4-5-8-13-30-22(18-9-6-7-10-20(18)27)14-21(29-30)24(31)28-16-17-11-12-23-25(2,3)26(23)15-19(17)26/h6-7,9-10,17,19,22-23H,4-5,8,11-16H2,1-3H3,(H,28,31)/t17-,19?,22?,23?,26?/m0/s1.
What are the key properties of N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide?
N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 425.59 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-8,8-dimethyl-4-tricyclo[5.1.0.01,3]octanyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 58330501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).