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

C21H16ClFN4O2 — CID 41005875

IUPAC(4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@H](c1ccc(OCc3ccccc3F)c(Cl)c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H16ClFN4O2/c1-11-18-19(14(9-24)20(25)29-21(18)27-26-11)12-6-7-17(15(22)8-12)28-10-13-4-2-3-5-16(13)23/h2-8,19H,10,25H2,1H3,(H,26,27)/t19-/m1/s1
InChIKeyJJGVNDFVOXXROD-LJQANCHMSA-N
MW410.84 g/mol
LogP4.31
Rot. Bonds4

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

(4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 41005875) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is (4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID41005875
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name(4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@H](c1ccc(OCc3ccccc3F)c(Cl)c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H16ClFN4O2/c1-11-18-19(14(9-24)20(25)29-21(18)27-26-11)12-6-7-17(15(22)8-12)28-10-13-4-2-3-5-16(13)23/h2-8,19H,10,25H2,1H3,(H,26,27)/t19-/m1/s1
InChIKeyJJGVNDFVOXXROD-LJQANCHMSA-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-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1316762
6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 43819102
6-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4748015
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-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 28701247
6-amino-4-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5026508
6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4283985
(4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126152059
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-[(2-chloro-4-fluorophenoxy)methyl]thiophen-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2972459
(4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126131250
(4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126144315

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 41005875) is (4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@H](c1ccc(OCc3ccccc3F)c(Cl)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is JJGVNDFVOXXROD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-11-18-19(14(9-24)20(25)29-21(18)27-26-11)12-6-7-17(15(22)8-12)28-10-13-4-2-3-5-16(13)23/h2-8,19H,10,25H2,1H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-4-[3-chloro-4-[(2-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 (4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 41005875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).