[1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C17H25F2N7O — CID 72844537

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C17H25F2N7O/c1-4-25-14(11-23(2)3)20-21-15(25)12-5-8-24(9-6-12)16(27)13-7-10-26(22-13)17(18)19/h7,10,12,17H,4-6,8-9,11H2,1-3H3
InChIKeyJDIJGXBVDVHQRR-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.97
Rot. Bonds6

About [1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

[1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 72844537) has the molecular formula C17H25F2N7O and a molecular weight of 381.43 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID72844537
Molecular FormulaC17H25F2N7O
Molecular Weight381.43 g/mol
Exact Mass381.21
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCCn1c(CN(C)C)nnc1C1CCN(C(=O)c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C17H25F2N7O/c1-4-25-14(11-23(2)3)20-21-15(25)12-5-8-24(9-6-12)16(27)13-7-10-26(22-13)17(18)19/h7,10,12,17H,4-6,8-9,11H2,1-3H3
InChIKeyJDIJGXBVDVHQRR-UHFFFAOYSA-N
XLogP1.97
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 72844537) is [1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is CCn1c(CN(C)C)nnc1C1CCN(C(=O)c2ccn(C(F)F)n2)CC1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is JDIJGXBVDVHQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N7O/c1-4-25-14(11-23(2)3)20-21-15(25)12-5-8-24(9-6-12)16(27)13-7-10-26(22-13)17(18)19/h7,10,12,17H,4-6,8-9,11H2,1-3H3.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
[1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 381.43 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-[4-[5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 72844537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).