1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C15H19N5O2 — CID 111631445

IUPAC1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCc1nn(C)c2ncc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)cc12
InChIInChI=1S/C15H19N5O2/c1-9-13-6-12(7-16-14(13)20(2)19-9)18-15(22)17-11-4-3-10(5-11)8-21/h3-4,6-7,10-11,21H,5,8H2,1-2H3,(H2,17,18,22)/t10-,11+/m0/s1
InChIKeyAXMLVXKFXFPMCJ-WDEREUQCSA-N
MW301.35 g/mol
LogP1.34
Rot. Bonds3

About 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 111631445) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID111631445
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCc1nn(C)c2ncc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)cc12
InChIInChI=1S/C15H19N5O2/c1-9-13-6-12(7-16-14(13)20(2)19-9)18-15(22)17-11-4-3-10(5-11)8-21/h3-4,6-7,10-11,21H,5,8H2,1-2H3,(H2,17,18,22)/t10-,11+/m0/s1
InChIKeyAXMLVXKFXFPMCJ-WDEREUQCSA-N
XLogP1.34
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 111631445) is 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is Cc1nn(C)c2ncc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)cc12.
What is the InChIKey of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is AXMLVXKFXFPMCJ-WDEREUQCSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-9-13-6-12(7-16-14(13)20(2)19-9)18-15(22)17-11-4-3-10(5-11)8-21/h3-4,6-7,10-11,21H,5,8H2,1-2H3,(H2,17,18,22)/t10-,11+/m0/s1.
What are the key properties of 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 301.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 111631445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).