2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C14H21F2N5O2 — CID 90648717

IUPAC2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C14H21F2N5O2/c1-18(2)12(22)10-19-5-3-6-20(9-8-19)13(23)11-4-7-21(17-11)14(15)16/h4,7,14H,3,5-6,8-10H2,1-2H3
InChIKeyYPWAHFUBRFNKTN-UHFFFAOYSA-N
MW329.35 g/mol
LogP0.51
Rot. Bonds4

About 2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 90648717) has the molecular formula C14H21F2N5O2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID90648717
Molecular FormulaC14H21F2N5O2
Molecular Weight329.35 g/mol
Exact Mass329.17
IUPAC Name2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2ccn(C(F)F)n2)CC1
InChIInChI=1S/C14H21F2N5O2/c1-18(2)12(22)10-19-5-3-6-20(9-8-19)13(23)11-4-7-21(17-11)14(15)16/h4,7,14H,3,5-6,8-10H2,1-2H3
InChIKeyYPWAHFUBRFNKTN-UHFFFAOYSA-N
XLogP0.51
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 90648717) is 2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(C(=O)c2ccn(C(F)F)n2)CC1.
What is the InChIKey of 2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is YPWAHFUBRFNKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N5O2/c1-18(2)12(22)10-19-5-3-6-20(9-8-19)13(23)11-4-7-21(17-11)14(15)16/h4,7,14H,3,5-6,8-10H2,1-2H3.
What are the key properties of 2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 329.35 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 90648717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).