5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one

C15H18N6O — CID 169445336

IUPAC5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C15H18N6O/c1-9-12(15(22)20-19-9)10-3-6-21(7-4-10)14-11-2-5-16-13(11)17-8-18-14/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17,18)(H2,19,20,22)
InChIKeyBOUWUZXIEHXCMP-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.67
Rot. Bonds2

About 5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one

5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one (PubChem CID 169445336) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one
PubChem CID169445336
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C15H18N6O/c1-9-12(15(22)20-19-9)10-3-6-21(7-4-10)14-11-2-5-16-13(11)17-8-18-14/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17,18)(H2,19,20,22)
InChIKeyBOUWUZXIEHXCMP-UHFFFAOYSA-N
XLogP1.67
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one (CID 169445336) is 5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C1CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one?
The InChIKey is BOUWUZXIEHXCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-9-12(15(22)20-19-9)10-3-6-21(7-4-10)14-11-2-5-16-13(11)17-8-18-14/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17,18)(H2,19,20,22).
What are the key properties of 5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 298.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 169445336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).