2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one

C14H19F3N4O2 — CID 131902329

IUPAC2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Cn1cccn1)C(=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N4O2/c1-11(10-21-7-2-4-18-21)12(22)19-5-3-6-20(9-8-19)13(23)14(15,16)17/h2,4,7,11H,3,5-6,8-10H2,1H3
InChIKeyFPMBZTIQSHFKNW-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.14
Rot. Bonds3

About 2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one

2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 131902329) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID131902329
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Cn1cccn1)C(=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H19F3N4O2/c1-11(10-21-7-2-4-18-21)12(22)19-5-3-6-20(9-8-19)13(23)14(15,16)17/h2,4,7,11H,3,5-6,8-10H2,1H3
InChIKeyFPMBZTIQSHFKNW-UHFFFAOYSA-N
XLogP1.14
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one (CID 131902329) is 2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one is CC(Cn1cccn1)C(=O)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is FPMBZTIQSHFKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-11(10-21-7-2-4-18-21)12(22)19-5-3-6-20(9-8-19)13(23)14(15,16)17/h2,4,7,11H,3,5-6,8-10H2,1H3.
What are the key properties of 2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one?
2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 332.33 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pyrazol-1-yl-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 131902329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).