3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

C15H15FN4O — CID 130431085

IUPAC3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCC(C)Oc1ccc(F)cc1-c1n[nH]c2c1CN(C#N)C2
InChIInChI=1S/C15H15FN4O/c1-9(2)21-14-4-3-10(16)5-11(14)15-12-6-20(8-17)7-13(12)18-19-15/h3-5,9H,6-7H2,1-2H3,(H,18,19)
InChIKeyLYAPAMVUYLIWDO-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.80
Rot. Bonds3

About 3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431085) has the molecular formula C15H15FN4O and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431085
Molecular FormulaC15H15FN4O
Molecular Weight286.31 g/mol
Exact Mass286.12
IUPAC Name3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESCC(C)Oc1ccc(F)cc1-c1n[nH]c2c1CN(C#N)C2
InChIInChI=1S/C15H15FN4O/c1-9(2)21-14-4-3-10(16)5-11(14)15-12-6-20(8-17)7-13(12)18-19-15/h3-5,9H,6-7H2,1-2H3,(H,18,19)
InChIKeyLYAPAMVUYLIWDO-UHFFFAOYSA-N
XLogP2.80
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(2-Aminoethyl)(methyl) ({3-[4-(propan-2-yloxy)phenyl]-1h-pyrazol-4-yl}methyl)amine
CID 86303066
N,N-diethyl-1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine
CID 16190014
3-(1-propylpyrrolidin-3-yl)-5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-pyrazole
CID 110261254
5-[2-(2-fluorophenoxy)ethyl]-3-pyrrolidin-3-yl-1H-pyrazole
CID 110263712
US11306096, Example 40
CID 130431112
US11306096, Example 67
CID 130430960
US11306096, Example 77
CID 130431011
US11306096, Example 64
CID 130431037
US11306096, Example 41
CID 130431071
US11306096, Example 37
CID 130431113
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
CID 95226186
5-tert-butyl-3-(2-ethoxy-4-fluorophenyl)-1H-pyrazole
CID 58898675

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431085) is 3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is CC(C)Oc1ccc(F)cc1-c1n[nH]c2c1CN(C#N)C2.
What is the InChIKey of 3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is LYAPAMVUYLIWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O/c1-9(2)21-14-4-3-10(16)5-11(14)15-12-6-20(8-17)7-13(12)18-19-15/h3-5,9H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 286.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-propan-2-yloxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).