N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide

C25H23N3O3 — CID 11729353

IUPACN-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)C3Cc4ccc5ccccc5c4C3)n[nH]2)cc1OC
InChIInChI=1S/C25H23N3O3/c1-30-22-10-9-17(13-23(22)31-2)21-14-24(28-27-21)26-25(29)18-11-16-8-7-15-5-3-4-6-19(15)20(16)12-18/h3-10,13-14,18H,11-12H2,1-2H3,(H2,26,27,28,29)
InChIKeyWTKKPCSHTSTRTE-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.60
Rot. Bonds5

About N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide

N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide (PubChem CID 11729353) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide
PubChem CID11729353
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC NameN-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)C3Cc4ccc5ccccc5c4C3)n[nH]2)cc1OC
InChIInChI=1S/C25H23N3O3/c1-30-22-10-9-17(13-23(22)31-2)21-14-24(28-27-21)26-25(29)18-11-16-8-7-15-5-3-4-6-19(15)20(16)12-18/h3-10,13-14,18H,11-12H2,1-2H3,(H2,26,27,28,29)
InChIKeyWTKKPCSHTSTRTE-UHFFFAOYSA-N
XLogP4.60
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide?
The IUPAC name of N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide (CID 11729353) is N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide.
What is the SMILES notation for N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide?
The canonical SMILES for N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide is COc1ccc(-c2cc(NC(=O)C3Cc4ccc5ccccc5c4C3)n[nH]2)cc1OC.
What is the InChIKey of N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide?
The InChIKey is WTKKPCSHTSTRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-30-22-10-9-17(13-23(22)31-2)21-14-24(28-27-21)26-25(29)18-11-16-8-7-15-5-3-4-6-19(15)20(16)12-18/h3-10,13-14,18H,11-12H2,1-2H3,(H2,26,27,28,29).
What are the key properties of N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide?
N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalene-2-carboxamide is sourced from PubChem (CID 11729353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).