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

C20H15BrN4O — CID 1114946

IUPAC(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1Br)C(C#N)=C(N)O2
InChIInChI=1S/C20H15BrN4O/c1-12-17-18(14-9-5-6-10-16(14)21)15(11-22)19(23)26-20(17)25(24-12)13-7-3-2-4-8-13/h2-10,18H,23H2,1H3/t18-/m0/s1
InChIKeyFRZQMEKVNHJFIX-SFHVURJKSA-N
MW407.27 g/mol
LogP4.16
Rot. Bonds2

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

(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 1114946) has the molecular formula C20H15BrN4O and a molecular weight of 407.27 g/mol. Its IUPAC name is (4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID1114946
Molecular FormulaC20H15BrN4O
Molecular Weight407.27 g/mol
Exact Mass406.04
IUPAC Name(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1Br)C(C#N)=C(N)O2
InChIInChI=1S/C20H15BrN4O/c1-12-17-18(14-9-5-6-10-16(14)21)15(11-22)19(23)26-20(17)25(24-12)13-7-3-2-4-8-13/h2-10,18H,23H2,1H3/t18-/m0/s1
InChIKeyFRZQMEKVNHJFIX-SFHVURJKSA-N
XLogP4.16
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3123533
6-amino-4-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 21177783
6-amino-3-methyl-4-naphthalen-1-yl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2839102
6-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334674
(4R)-6-amino-3-methyl-1-phenyl-4-pyridin-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 679346
6-amino-3-methyl-1-phenyl-4-quinolin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3154849
(4S)-6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1041826
(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
(4R)-6-amino-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215461
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4739438

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 1114946) is (4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1Br)C(C#N)=C(N)O2.
What is the InChIKey of (4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is FRZQMEKVNHJFIX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H15BrN4O/c1-12-17-18(14-9-5-6-10-16(14)21)15(11-22)19(23)26-20(17)25(24-12)13-7-3-2-4-8-13/h2-10,18H,23H2,1H3/t18-/m0/s1.
What are the key properties of (4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 407.27 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 1114946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).