3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

C19H16N4O — CID 130431113

IUPAC3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3ccc(OCc4ccccc4)cc3)c2C1
InChIInChI=1S/C19H16N4O/c20-13-23-10-17-18(11-23)21-22-19(17)15-6-8-16(9-7-15)24-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,22)
InChIKeyJBGQYSLZJROGNG-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.45
Rot. Bonds4

About 3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile

3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (PubChem CID 130431113) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
PubChem CID130431113
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile
SMILESN#CN1Cc2[nH]nc(-c3ccc(OCc4ccccc4)cc3)c2C1
InChIInChI=1S/C19H16N4O/c20-13-23-10-17-18(11-23)21-22-19(17)15-6-8-16(9-7-15)24-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,22)
InChIKeyJBGQYSLZJROGNG-UHFFFAOYSA-N
XLogP3.45
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.45
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'-dimethyl-N'-[[5-(4-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117666015
N'-methyl-N'-[[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117671035
N'-methyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117671045
N'-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 121342334
5-(oxan-4-yl)-3-(4-phenoxyphenyl)-1H-pyrazole
CID 23656797
4-[[3-(4-phenoxyphenyl)-1H-pyrazol-5-yl]methyl]morpholine
CID 23656963
4-{5-[4-(benzyloxy)phenyl]-1H-pyrazol-3-yl}piperidine
CID 13795334
N,N-diethyl-1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine
CID 16190014
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine
CID 16190183
1-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
CID 46976768
5-Ethyl-3-(4-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 44384178

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The IUPAC name of 3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile (CID 130431113) is 3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The canonical SMILES for 3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is N#CN1Cc2[nH]nc(-c3ccc(OCc4ccccc4)cc3)c2C1.
What is the InChIKey of 3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
The InChIKey is JBGQYSLZJROGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c20-13-23-10-17-18(11-23)21-22-19(17)15-6-8-16(9-7-15)24-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,22).
What are the key properties of 3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile?
3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxyphenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130431113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).