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

C27H27N5O3 — CID 4003109

IUPAC4-(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C27H27N5O3/c1-18-24-25(19-11-12-22(33-2)23(15-19)34-3)21(16-28)26(29-17-31-13-7-8-14-31)35-27(24)32(30-18)20-9-5-4-6-10-20/h4-6,9-12,15,17,25H,7-8,13-14H2,1-3H3
InChIKeyNFQKPLYQBUHHFO-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.58
Rot. Bonds6

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

4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 4003109) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID4003109
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name4-(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C27H27N5O3/c1-18-24-25(19-11-12-22(33-2)23(15-19)34-3)21(16-28)26(29-17-31-13-7-8-14-31)35-27(24)32(30-18)20-9-5-4-6-10-20/h4-6,9-12,15,17,25H,7-8,13-14H2,1-3H3
InChIKeyNFQKPLYQBUHHFO-UHFFFAOYSA-N
XLogP4.58
TPSA84.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3729856
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
3-methyl-6-(morpholin-4-ylmethylideneamino)-1,4-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4578973
(4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 51391206
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114912
N'-[5-cyano-4-(4-methoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazol-6-yl]-N,N-dimethylmethanimidamide
CID 4573553
(4S)-4-(3,4-dimethoxyphenyl)-7-hydroxy-2-(pyrrolidin-1-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2023999
6-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334684
2-[4-[6-amino-5-cyano-3-methyl-1-(3-methylphenyl)-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 19616860
(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1252596
2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 5211274
3-[6-amino-5-cyano-4-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-3-methyl-4H-pyrano[3,2-d]pyrazol-1-yl]benzoic acid
CID 50888849

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 4003109) is 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-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)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is NFQKPLYQBUHHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-18-24-25(19-11-12-22(33-2)23(15-19)34-3)21(16-28)26(29-17-31-13-7-8-14-31)35-27(24)32(30-18)20-9-5-4-6-10-20/h4-6,9-12,15,17,25H,7-8,13-14H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 469.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 4003109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).