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

C22H18F2N4O3 — CID 51391206

IUPAC(4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C22H18F2N4O3/c1-12-18-19(13-8-9-16(30-22(23)24)17(10-13)29-2)15(11-25)20(26)31-21(18)28(27-12)14-6-4-3-5-7-14/h3-10,19,22H,26H2,1-2H3/t19-/m0/s1
InChIKeyYEGZRJRKTSDABO-IBGZPJMESA-N
MW424.41 g/mol
LogP4.01
Rot. Bonds5

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

(4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 51391206) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is (4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID51391206
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name(4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)ccc1OC(F)F
InChIInChI=1S/C22H18F2N4O3/c1-12-18-19(13-8-9-16(30-22(23)24)17(10-13)29-2)15(11-25)20(26)31-21(18)28(27-12)14-6-4-3-5-7-14/h3-10,19,22H,26H2,1-2H3/t19-/m0/s1
InChIKeyYEGZRJRKTSDABO-IBGZPJMESA-N
XLogP4.01
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Related Compounds

(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-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114912
6-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334684
(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1252596
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6-(pyrrolidin-1-ylmethylideneamino)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4003109
6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884017
2-[4-[6-amino-5-cyano-3-methyl-1-(3-methylphenyl)-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 19616860
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
6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4739438
(4R)-6-amino-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215461

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 51391206) is (4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)ccc1OC(F)F.
What is the InChIKey of (4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is YEGZRJRKTSDABO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-12-18-19(13-8-9-16(30-22(23)24)17(10-13)29-2)15(11-25)20(26)31-21(18)28(27-12)14-6-4-3-5-7-14/h3-10,19,22H,26H2,1-2H3/t19-/m0/s1.
What are the key properties of (4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
(4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 424.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 51391206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).