[3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

C18H22F2N4O — CID 24791322

IUPAC[3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H22F2N4O/c1-3-24-17(9-12(2)22-24)18(25)23-8-4-5-14(11-23)21-13-6-7-15(19)16(20)10-13/h6-7,9-10,14,21H,3-5,8,11H2,1-2H3
InChIKeyGJRYHSGDTDKZFH-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.21
Rot. Bonds4

About [3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

[3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 24791322) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is [3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID24791322
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name[3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H22F2N4O/c1-3-24-17(9-12(2)22-24)18(25)23-8-4-5-14(11-23)21-13-6-7-15(19)16(20)10-13/h6-7,9-10,14,21H,3-5,8,11H2,1-2H3
InChIKeyGJRYHSGDTDKZFH-UHFFFAOYSA-N
XLogP3.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 24791322) is [3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCn1nc(C)cc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1.
What is the InChIKey of [3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is GJRYHSGDTDKZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-3-24-17(9-12(2)22-24)18(25)23-8-4-5-14(11-23)21-13-6-7-15(19)16(20)10-13/h6-7,9-10,14,21H,3-5,8,11H2,1-2H3.
What are the key properties of [3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
[3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 348.40 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluoroanilino)piperidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 24791322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).