(4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H16BrClN4O3 — CID 1322829

IUPAC(4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(Br)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4Cl)c32)cc1OC
InChIInChI=1S/C21H16BrClN4O3/c1-28-15-7-11(13(22)8-16(15)29-2)17-12(9-24)20(25)30-21-18(17)19(26-27-21)10-5-3-4-6-14(10)23/h3-8,17H,25H2,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyPBAANXOTFACMFQ-QGZVFWFLSA-N
MW487.74 g/mol
LogP4.73
Rot. Bonds4

About (4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1322829) has the molecular formula C21H16BrClN4O3 and a molecular weight of 487.74 g/mol. Its IUPAC name is (4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1322829
Molecular FormulaC21H16BrClN4O3
Molecular Weight487.74 g/mol
Exact Mass486.01
IUPAC Name(4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(Br)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4Cl)c32)cc1OC
InChIInChI=1S/C21H16BrClN4O3/c1-28-15-7-11(13(22)8-16(15)29-2)17-12(9-24)20(25)30-21-18(17)19(26-27-21)10-5-3-4-6-14(10)23/h3-8,17H,25H2,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyPBAANXOTFACMFQ-QGZVFWFLSA-N
XLogP4.73
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.74
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-thiophen-2-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946173
6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946555
(4S)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2197057
(4R)-6-amino-4-(2,3-dichlorophenyl)-3-(2,5-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1087954
6-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3157854
6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3499385
6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4088030
(4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126152089
(4R)-6-amino-4-(2-chloro-4,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 893876
6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819115
(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41039822
(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1212680

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1322829) is (4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc(Br)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4Cl)c32)cc1OC.
What is the InChIKey of (4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PBAANXOTFACMFQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H16BrClN4O3/c1-28-15-7-11(13(22)8-16(15)29-2)17-12(9-24)20(25)30-21-18(17)19(26-27-21)10-5-3-4-6-14(10)23/h3-8,17H,25H2,1-2H3,(H,26,27)/t17-/m1/s1.
What are the key properties of (4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 487.74 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1322829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).