2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide

C25H37N3O — CID 25206705

IUPAC2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide
SMILESCCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIInChI=1S/C25H37N3O/c1-5-6-10-15-28-21(18-11-8-7-9-12-18)17-20(27-28)23(29)26-22-16-19-13-14-25(22,4)24(19,2)3/h7-9,11-12,19,21-22H,5-6,10,13-17H2,1-4H3,(H,26,29)/t19-,21?,22+,25+/m1/s1
InChIKeyCTCQFXBTKYCYGJ-NIYUQJHVSA-N
MW395.59 g/mol
LogP5.31
Rot. Bonds7

About 2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide

2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide (PubChem CID 25206705) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide
PubChem CID25206705
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide
SMILESCCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1
InChIInChI=1S/C25H37N3O/c1-5-6-10-15-28-21(18-11-8-7-9-12-18)17-20(27-28)23(29)26-22-16-19-13-14-25(22,4)24(19,2)3/h7-9,11-12,19,21-22H,5-6,10,13-17H2,1-4H3,(H,26,29)/t19-,21?,22+,25+/m1/s1
InChIKeyCTCQFXBTKYCYGJ-NIYUQJHVSA-N
XLogP5.31
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide (CID 25206705) is 2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide is CCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1ccccc1.
What is the InChIKey of 2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is CTCQFXBTKYCYGJ-NIYUQJHVSA-N. The full InChI is InChI=1S/C25H37N3O/c1-5-6-10-15-28-21(18-11-8-7-9-12-18)17-20(27-28)23(29)26-22-16-19-13-14-25(22,4)24(19,2)3/h7-9,11-12,19,21-22H,5-6,10,13-17H2,1-4H3,(H,26,29)/t19-,21?,22+,25+/m1/s1.
What are the key properties of 2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide?
2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 395.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-3-phenyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 25206705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).