4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one

C14H15N5O — CID 66597305

IUPAC4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
SMILESCC(=O)CC(C)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C14H15N5O/c1-9(5-10(2)20)19-7-11(6-18-19)13-12-3-4-15-14(12)17-8-16-13/h3-4,6-9H,5H2,1-2H3,(H,15,16,17)
InChIKeyCMRIXFQVAVQASF-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.36
Rot. Bonds4

About 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one

4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one (PubChem CID 66597305) has the molecular formula C14H15N5O and a molecular weight of 269.31 g/mol. Its IUPAC name is 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
PubChem CID66597305
Molecular FormulaC14H15N5O
Molecular Weight269.31 g/mol
Exact Mass269.13
IUPAC Name4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
SMILESCC(=O)CC(C)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C14H15N5O/c1-9(5-10(2)20)19-7-11(6-18-19)13-12-3-4-15-14(12)17-8-16-13/h3-4,6-9H,5H2,1-2H3,(H,15,16,17)
InChIKeyCMRIXFQVAVQASF-UHFFFAOYSA-N
XLogP2.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

molecular hydrogen;N-propan-2-yl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 158613024
N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 57477866
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanoic acid
CID 130203785
4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 87350428
4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
CID 87350427
4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57477904
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
4-(1-heptan-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;molecular hydrogen
CID 158542075
4-[1-[(1R)-2-fluoro-1-pyrrolidin-1-ylethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 123660047
4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478028
4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 91243543
4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile
CID 134187309

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one?
The IUPAC name of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one (CID 66597305) is 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one.
What is the SMILES notation for 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one?
The canonical SMILES for 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one is CC(=O)CC(C)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one?
The InChIKey is CMRIXFQVAVQASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O/c1-9(5-10(2)20)19-7-11(6-18-19)13-12-3-4-15-14(12)17-8-16-13/h3-4,6-9H,5H2,1-2H3,(H,15,16,17).
What are the key properties of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one?
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one has a molecular weight of 269.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one is sourced from PubChem (CID 66597305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).