6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C19H14ClFN4O2S — CID 2972459

IUPAC6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1cc(COc3ccc(F)cc3Cl)cs1)C(C#N)=C(N)O2
InChIInChI=1S/C19H14ClFN4O2S/c1-9-16-17(12(6-22)18(23)27-19(16)25-24-9)15-4-10(8-28-15)7-26-14-3-2-11(21)5-13(14)20/h2-5,8,17H,7,23H2,1H3,(H,24,25)
InChIKeyWNOSGTFDLDJOBU-UHFFFAOYSA-N
MW416.87 g/mol
LogP4.37
Rot. Bonds4

About 6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 2972459) has the molecular formula C19H14ClFN4O2S and a molecular weight of 416.87 g/mol. Its IUPAC name is 6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID2972459
Molecular FormulaC19H14ClFN4O2S
Molecular Weight416.87 g/mol
Exact Mass416.05
IUPAC Name6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1cc(COc3ccc(F)cc3Cl)cs1)C(C#N)=C(N)O2
InChIInChI=1S/C19H14ClFN4O2S/c1-9-16-17(12(6-22)18(23)27-19(16)25-24-9)15-4-10(8-28-15)7-26-14-3-2-11(21)5-13(14)20/h2-5,8,17H,7,23H2,1H3,(H,24,25)
InChIKeyWNOSGTFDLDJOBU-UHFFFAOYSA-N
XLogP4.37
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
6-amino-4-[2-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2943673
(4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41005875
(4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1084066
6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832262
(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 728013
(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1418139
(4R)-6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1314457
(4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126152059
(4S)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119468
(4R)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119463
6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819102

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 2972459) is 6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1cc(COc3ccc(F)cc3Cl)cs1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is WNOSGTFDLDJOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O2S/c1-9-16-17(12(6-22)18(23)27-19(16)25-24-9)15-4-10(8-28-15)7-26-14-3-2-11(21)5-13(14)20/h2-5,8,17H,7,23H2,1H3,(H,24,25).
What are the key properties of 6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 416.87 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 2972459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).