6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one

C16H19N7O — CID 137267973

IUPAC6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1N/C(=N\CCc2cnn(-c3ccccc3)c2)NC2NNCC12
InChIInChI=1S/C16H19N7O/c24-15-13-9-18-22-14(13)20-16(21-15)17-7-6-11-8-19-23(10-11)12-4-2-1-3-5-12/h1-5,8,10,13-14,18,22H,6-7,9H2,(H2,17,20,21,24)
InChIKeyOMBFROLLHOPGEX-UHFFFAOYSA-N
MW325.38 g/mol
LogP-0.46
Rot. Bonds4

About 6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one

6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 137267973) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID137267973
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one
SMILESO=C1N/C(=N\CCc2cnn(-c3ccccc3)c2)NC2NNCC12
InChIInChI=1S/C16H19N7O/c24-15-13-9-18-22-14(13)20-16(21-15)17-7-6-11-8-19-23(10-11)12-4-2-1-3-5-12/h1-5,8,10,13-14,18,22H,6-7,9H2,(H2,17,20,21,24)
InChIKeyOMBFROLLHOPGEX-UHFFFAOYSA-N
XLogP-0.46
TPSA95.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 71924329
4-(2-chloroethyl)-1-phenylpyrazole
CID 64867718
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CID 52990156
N-[(1S)-1-cyclopropylethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 52528125
4-[(1-phenylpyrazol-4-yl)methylamino]pyrrolidin-2-one
CID 106183796
3-(1-phenylpyrazol-4-yl)-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 119530213
1-benzyl-1-cyclopropyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]urea
CID 55793583
1-[5-[2-(1-phenylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856659
4-[2-(1-phenylpyrazol-4-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 50965561

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one (CID 137267973) is 6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one is O=C1N/C(=N\CCc2cnn(-c3ccccc3)c2)NC2NNCC12.
What is the InChIKey of 6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is OMBFROLLHOPGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c24-15-13-9-18-22-14(13)20-16(21-15)17-7-6-11-8-19-23(10-11)12-4-2-1-3-5-12/h1-5,8,10,13-14,18,22H,6-7,9H2,(H2,17,20,21,24).
What are the key properties of 6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one?
6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 325.38 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-phenylpyrazol-4-yl)ethylimino]-1,2,3,3a,7,7a-hexahydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137267973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).