(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C14H10Cl2N4O2 — CID 854124

IUPAC(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@H](c1cc(Cl)cc(Cl)c1O)C(C#N)=C(N)O2
InChIInChI=1S/C14H10Cl2N4O2/c1-5-10-11(7-2-6(15)3-9(16)12(7)21)8(4-17)13(18)22-14(10)20-19-5/h2-3,11,21H,18H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyXTXJJTRHBGRMLF-LLVKDONJSA-N
MW337.17 g/mol
LogP2.95
Rot. Bonds1

About (4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 854124) has the molecular formula C14H10Cl2N4O2 and a molecular weight of 337.17 g/mol. Its IUPAC name is (4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID854124
Molecular FormulaC14H10Cl2N4O2
Molecular Weight337.17 g/mol
Exact Mass336.02
IUPAC Name(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@H](c1cc(Cl)cc(Cl)c1O)C(C#N)=C(N)O2
InChIInChI=1S/C14H10Cl2N4O2/c1-5-10-11(7-2-6(15)3-9(16)12(7)21)8(4-17)13(18)22-14(10)20-19-5/h2-3,11,21H,18H2,1H3,(H,19,20)/t11-/m1/s1
InChIKeyXTXJJTRHBGRMLF-LLVKDONJSA-N
XLogP2.95
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-6-amino-4-(2-chloro-4,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 893876
(4R)-6-amino-4-(2-chloro-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 683071
(4S)-6-amino-3-methyl-4-(2,3,5,6-tetramethylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6940547
(4R)-6-amino-4-(3-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675917
(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1418139
(4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1374279
(4S)-6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(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
6-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4056169
(4S)-6-amino-3-methyl-4-[2-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 719869
6-amino-4-(2,4-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832260
(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089874

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 854124) is (4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@H](c1cc(Cl)cc(Cl)c1O)C(C#N)=C(N)O2.
What is the InChIKey of (4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is XTXJJTRHBGRMLF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H10Cl2N4O2/c1-5-10-11(7-2-6(15)3-9(16)12(7)21)8(4-17)13(18)22-14(10)20-19-5/h2-3,11,21H,18H2,1H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 337.17 g/mol, XLogP of 2.95, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 854124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).