heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine

C22H35N3 — CID 145091846

IUPACheptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine
SMILESCCCCCCC.CN1CCCC2=C1C=CCC(c1ccn(C)n1)=C2
InChIInChI=1S/C15H19N3.C7H16/c1-17-9-4-6-13-11-12(5-3-7-15(13)17)14-8-10-18(2)16-14;1-3-5-7-6-4-2/h3,7-8,10-11H,4-6,9H2,1-2H3;3-7H2,1-2H3
InChIKeyFHZJUFWICOCNGX-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.72
Rot. Bonds5

About heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine

heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine (PubChem CID 145091846) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine.

Molecular Properties

Compound Nameheptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine
PubChem CID145091846
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Nameheptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine
SMILESCCCCCCC.CN1CCCC2=C1C=CCC(c1ccn(C)n1)=C2
InChIInChI=1S/C15H19N3.C7H16/c1-17-9-4-6-13-11-12(5-3-7-15(13)17)14-8-10-18(2)16-14;1-3-5-7-6-4-2/h3,7-8,10-11H,4-6,9H2,1-2H3;3-7H2,1-2H3
InChIKeyFHZJUFWICOCNGX-UHFFFAOYSA-N
XLogP5.72
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.72
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine?
The IUPAC name of heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine (CID 145091846) is heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine.
What is the SMILES notation for heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine?
The canonical SMILES for heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine is CCCCCCC.CN1CCCC2=C1C=CCC(c1ccn(C)n1)=C2.
What is the InChIKey of heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine?
The InChIKey is FHZJUFWICOCNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3.C7H16/c1-17-9-4-6-13-11-12(5-3-7-15(13)17)14-8-10-18(2)16-14;1-3-5-7-6-4-2/h3,7-8,10-11H,4-6,9H2,1-2H3;3-7H2,1-2H3.
What are the key properties of heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine?
heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine has a molecular weight of 341.54 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;1-methyl-6-(1-methylpyrazol-3-yl)-2,3,4,7-tetrahydrocyclohepta[b]pyridine is sourced from PubChem (CID 145091846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).