[2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone

C17H25F2N3O2 — CID 71811396

IUPAC[2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCCC2CCOCC2CC2)c(C(F)F)n1
InChIInChI=1S/C17H25F2N3O2/c1-21-10-14(15(20-21)16(18)19)17(23)22-8-3-2-4-13(22)7-9-24-11-12-5-6-12/h10,12-13,16H,2-9,11H2,1H3
InChIKeyZOJKSVCODQRCOG-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.17
Rot. Bonds7

About [2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone

[2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 71811396) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is [2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
PubChem CID71811396
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name[2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCCC2CCOCC2CC2)c(C(F)F)n1
InChIInChI=1S/C17H25F2N3O2/c1-21-10-14(15(20-21)16(18)19)17(23)22-8-3-2-4-13(22)7-9-24-11-12-5-6-12/h10,12-13,16H,2-9,11H2,1H3
InChIKeyZOJKSVCODQRCOG-UHFFFAOYSA-N
XLogP3.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.17
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 [2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of [2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone (CID 71811396) is [2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for [2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone is Cn1cc(C(=O)N2CCCCC2CCOCC2CC2)c(C(F)F)n1.
What is the InChIKey of [2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is ZOJKSVCODQRCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-21-10-14(15(20-21)16(18)19)17(23)22-8-3-2-4-13(22)7-9-24-11-12-5-6-12/h10,12-13,16H,2-9,11H2,1H3.
What are the key properties of [2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
[2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 341.40 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 71811396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).