4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C26H25N5O2 — CID 3729856

IUPAC4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N=CN3CCCC3)Oc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C26H25N5O2/c1-18-23-24(19-10-12-21(32-2)13-11-19)22(16-27)25(28-17-30-14-6-7-15-30)33-26(23)31(29-18)20-8-4-3-5-9-20/h3-5,8-13,17,24H,6-7,14-15H2,1-2H3
InChIKeyRTSROBOITGWNOH-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.57
Rot. Bonds5

About 4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 3729856) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID3729856
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N=CN3CCCC3)Oc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C26H25N5O2/c1-18-23-24(19-10-12-21(32-2)13-11-19)22(16-27)25(28-17-30-14-6-7-15-30)33-26(23)31(29-18)20-8-4-3-5-9-20/h3-5,8-13,17,24H,6-7,14-15H2,1-2H3
InChIKeyRTSROBOITGWNOH-UHFFFAOYSA-N
XLogP4.57
TPSA75.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4003109
N'-[5-cyano-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-6-yl]-N,N-dimethylmethanimidamide
CID 4573553
3-methyl-6-(morpholin-4-ylmethylideneamino)-1,4-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4578973
(4S)-6-amino-4-(4-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223293
6-amino-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carboxamide
CID 4975439
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1252596
6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884017
4-(2-methoxyphenyl)-16-(4-methoxyphenyl)-14-methyl-12-phenyl-10-oxa-3,5,6,8,12,13-hexazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2,4,7,11(15),13-hexaene
CID 4545670
6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 5033740
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2035447

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 3729856) is 4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1ccc(C2C(C#N)=C(N=CN3CCCC3)Oc3c2c(C)nn3-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is RTSROBOITGWNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-18-23-24(19-10-12-21(32-2)13-11-19)22(16-27)25(28-17-30-14-6-7-15-30)33-26(23)31(29-18)20-8-4-3-5-9-20/h3-5,8-13,17,24H,6-7,14-15H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 439.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 3729856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).