6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H16ClFN4O2 — CID 4283985

IUPAC6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1ccc(OCc3c(F)cccc3Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H16ClFN4O2/c1-11-18-19(14(9-24)20(25)29-21(18)27-26-11)12-5-7-13(8-6-12)28-10-15-16(22)3-2-4-17(15)23/h2-8,19H,10,25H2,1H3,(H,26,27)
InChIKeySROQDSXNOKZHLD-UHFFFAOYSA-N
MW410.84 g/mol
LogP4.31
Rot. Bonds4

About 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 4283985) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID4283985
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1ccc(OCc3c(F)cccc3Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H16ClFN4O2/c1-11-18-19(14(9-24)20(25)29-21(18)27-26-11)12-5-7-13(8-6-12)28-10-15-16(22)3-2-4-17(15)23/h2-8,19H,10,25H2,1H3,(H,26,27)
InChIKeySROQDSXNOKZHLD-UHFFFAOYSA-N
XLogP4.31
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1314457
6-amino-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4036506
6-amino-4-(4-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3739288
(4S)-6-amino-4-(4-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 682942
2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 5037974
(4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41005875
(4R)-6-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 978930
6-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4748015
(4R)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119463
(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-(4-cyanophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675952
(4S)-6-amino-4-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906052

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 4283985) is 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1ccc(OCc3c(F)cccc3Cl)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is SROQDSXNOKZHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-11-18-19(14(9-24)20(25)29-21(18)27-26-11)12-5-7-13(8-6-12)28-10-15-16(22)3-2-4-17(15)23/h2-8,19H,10,25H2,1H3,(H,26,27).
What are the key properties of 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 410.84 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 4283985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).