7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine

C16H16FN3O — CID 3692931

IUPAC7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nccc(-c3ccc(OCCCF)cc3)n2n1
InChIInChI=1S/C16H16FN3O/c1-12-11-16-18-9-7-15(20(16)19-12)13-3-5-14(6-4-13)21-10-2-8-17/h3-7,9,11H,2,8,10H2,1H3
InChIKeyWHBYYHZQEXJITP-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.44
Rot. Bonds5

About 7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine

7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine (PubChem CID 3692931) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine
PubChem CID3692931
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nccc(-c3ccc(OCCCF)cc3)n2n1
InChIInChI=1S/C16H16FN3O/c1-12-11-16-18-9-7-15(20(16)19-12)13-3-5-14(6-4-13)21-10-2-8-17/h3-7,9,11H,2,8,10H2,1H3
InChIKeyWHBYYHZQEXJITP-UHFFFAOYSA-N
XLogP3.44
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine (CID 3692931) is 7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine is Cc1cc2nccc(-c3ccc(OCCCF)cc3)n2n1.
What is the InChIKey of 7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine?
The InChIKey is WHBYYHZQEXJITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c1-12-11-16-18-9-7-15(20(16)19-12)13-3-5-14(6-4-13)21-10-2-8-17/h3-7,9,11H,2,8,10H2,1H3.
What are the key properties of 7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine?
7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine has a molecular weight of 285.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-fluoropropoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3692931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).