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

C17H18N6O2 — CID 123627315

IUPAC1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one
SMILES[H]/N=C/C(=O)C(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H18N6O2/c18-6-14(25)16(10-1-2-12(24)5-10)23-8-11(7-22-23)15-13-3-4-19-17(13)21-9-20-15/h3-4,6-10,12,16,18,24H,1-2,5H2,(H,19,20,21)/b18-6+
InChIKeyYGCRGPPGHSBHTI-NGYBGAFCSA-N
MW338.37 g/mol
LogP1.74
Rot. Bonds5

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

1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one (PubChem CID 123627315) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Name1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one
PubChem CID123627315
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one
SMILES[H]/N=C/C(=O)C(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H18N6O2/c18-6-14(25)16(10-1-2-12(24)5-10)23-8-11(7-22-23)15-13-3-4-19-17(13)21-9-20-15/h3-4,6-10,12,16,18,24H,1-2,5H2,(H,19,20,21)/b18-6+
InChIKeyYGCRGPPGHSBHTI-NGYBGAFCSA-N
XLogP1.74
TPSA120.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanamide
CID 137654793
N-hydroxy-8-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanamide
CID 137634207
N-hydroxy-7-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]heptanamide
CID 137635398
N-hydroxy-11-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]undecanamide
CID 137639219
[(1R,3S)-3-[2-(2-methylpyrazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 169981532
US10561657, Example 2
CID 121427641
US10844067, Example 40
CID 137254515
3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(3-oxocyclopentyl)propanenitrile
CID 138685125
3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-hydroxycyclopentyl)propanenitrile
CID 138685126
3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile
CID 138685129
3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-(trifluoromethyl)pyrazol-4-yl]propan-1-ol
CID 17754553
[1-cyano-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopentyl] 2,2,2-trifluoroacetate
CID 57477654

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one?
The IUPAC name of 1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one (CID 123627315) is 1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one.
What is the SMILES notation for 1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one?
The canonical SMILES for 1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one is [H]/N=C/C(=O)C(C1CCC(O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one?
The InChIKey is YGCRGPPGHSBHTI-NGYBGAFCSA-N. The full InChI is InChI=1S/C17H18N6O2/c18-6-14(25)16(10-1-2-12(24)5-10)23-8-11(7-22-23)15-13-3-4-19-17(13)21-9-20-15/h3-4,6-10,12,16,18,24H,1-2,5H2,(H,19,20,21)/b18-6+.
What are the key properties of 1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one?
1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one has a molecular weight of 338.37 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxycyclopentyl)-3-imino-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 123627315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).