1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C14H21N3O2 — CID 90408216

IUPAC1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CCC(CO)=C(c2ccnn2C(C)C)C1
InChIInChI=1S/C14H21N3O2/c1-10(2)17-14(4-6-15-17)13-8-16(11(3)19)7-5-12(13)9-18/h4,6,10,18H,5,7-9H2,1-3H3
InChIKeyAHYUYTPSMFBALO-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.46
Rot. Bonds3

About 1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 90408216) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID90408216
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CCC(CO)=C(c2ccnn2C(C)C)C1
InChIInChI=1S/C14H21N3O2/c1-10(2)17-14(4-6-15-17)13-8-16(11(3)19)7-5-12(13)9-18/h4,6,10,18H,5,7-9H2,1-3H3
InChIKeyAHYUYTPSMFBALO-UHFFFAOYSA-N
XLogP1.46
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 90408216) is 1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CCC(CO)=C(c2ccnn2C(C)C)C1.
What is the InChIKey of 1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is AHYUYTPSMFBALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(2)17-14(4-6-15-17)13-8-16(11(3)19)7-5-12(13)9-18/h4,6,10,18H,5,7-9H2,1-3H3.
What are the key properties of 1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 263.34 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 90408216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).