(4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

C17H21N3O2 — CID 86859849

IUPAC(4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCc3[nH]ncc3C2)cc1
InChIInChI=1S/C17H21N3O2/c1-2-3-10-22-15-6-4-13(5-7-15)17(21)20-9-8-16-14(12-20)11-18-19-16/h4-7,11H,2-3,8-10,12H2,1H3,(H,18,19)
InChIKeyDCMQUJDXRCDZLY-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.79
Rot. Bonds5

About (4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone

(4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 86859849) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID86859849
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESCCCCOc1ccc(C(=O)N2CCc3[nH]ncc3C2)cc1
InChIInChI=1S/C17H21N3O2/c1-2-3-10-22-15-6-4-13(5-7-15)17(21)20-9-8-16-14(12-20)11-18-19-16/h4-7,11H,2-3,8-10,12H2,1H3,(H,18,19)
InChIKeyDCMQUJDXRCDZLY-UHFFFAOYSA-N
XLogP2.79
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.79
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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Related Compounds

[4-(oxolan-2-ylmethoxy)phenyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859815
2-butyl-5-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)isoindole-1,3-dione
CID 86859855
[4-(6-ethoxypyridazin-3-yl)phenyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 122556617
(2-butan-2-yloxy-4-pyridinyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 75446913
(5-chloro-2-propoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 71977744
1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 86859783
(4-butoxyphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628189
(4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
CID 71805809
[5-(4-methoxyphenyl)-1,3-oxazol-4-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 146088841
(1-tert-butyl-1,2,4-triazol-3-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 136543923
[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859757
(4-ethyl-5-propylthiophen-2-yl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 75418089

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of (4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone (CID 86859849) is (4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for (4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for (4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is CCCCOc1ccc(C(=O)N2CCc3[nH]ncc3C2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is DCMQUJDXRCDZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-2-3-10-22-15-6-4-13(5-7-15)17(21)20-9-8-16-14(12-20)11-18-19-16/h4-7,11H,2-3,8-10,12H2,1H3,(H,18,19).
What are the key properties of (4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone?
(4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 299.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 86859849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).