3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one

C16H27N3O — CID 71866632

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
SMILESCCC1CC(C)CN1C(=O)C(C)Cc1c(C)n[nH]c1C
InChIInChI=1S/C16H27N3O/c1-6-14-7-10(2)9-19(14)16(20)11(3)8-15-12(4)17-18-13(15)5/h10-11,14H,6-9H2,1-5H3,(H,17,18)
InChIKeyBTTNKEWBPZXEEN-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.85
Rot. Bonds4

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one (PubChem CID 71866632) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
PubChem CID71866632
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
SMILESCCC1CC(C)CN1C(=O)C(C)Cc1c(C)n[nH]c1C
InChIInChI=1S/C16H27N3O/c1-6-14-7-10(2)9-19(14)16(20)11(3)8-15-12(4)17-18-13(15)5/h10-11,14H,6-9H2,1-5H3,(H,17,18)
InChIKeyBTTNKEWBPZXEEN-UHFFFAOYSA-N
XLogP2.85
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one (CID 71866632) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one is CCC1CC(C)CN1C(=O)C(C)Cc1c(C)n[nH]c1C.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one?
The InChIKey is BTTNKEWBPZXEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-14-7-10(2)9-19(14)16(20)11(3)8-15-12(4)17-18-13(15)5/h10-11,14H,6-9H2,1-5H3,(H,17,18).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one has a molecular weight of 277.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 71866632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).