(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H19FN4O4 — CID 41039822

IUPAC(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(OC)c([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(F)cc4)c32)cc1OC
InChIInChI=1S/C22H19FN4O4/c1-28-15-9-17(30-3)16(29-2)8-13(15)18-14(10-24)21(25)31-22-19(18)20(26-27-22)11-4-6-12(23)7-5-11/h4-9,18H,25H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyYJFIXRZGUVZLDU-SFHVURJKSA-N
MW422.42 g/mol
LogP3.46
Rot. Bonds5

About (4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 41039822) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is (4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID41039822
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc(OC)c([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(F)cc4)c32)cc1OC
InChIInChI=1S/C22H19FN4O4/c1-28-15-9-17(30-3)16(29-2)8-13(15)18-14(10-24)21(25)31-22-19(18)20(26-27-22)11-4-6-12(23)7-5-11/h4-9,18H,25H2,1-3H3,(H,26,27)/t18-/m0/s1
InChIKeyYJFIXRZGUVZLDU-SFHVURJKSA-N
XLogP3.46
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-6-amino-4-(2,5-dimethoxyphenyl)-3-(4-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1044795
6-amino-3-(4-fluorophenyl)-4-(4-methoxynaphthalen-1-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 11838678
(4R)-6-amino-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497177
(4R)-6-amino-3-(trifluoromethyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2004154
(4S)-6-amino-4-(2,4-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112102
6-amino-3-(4-bromophenyl)-4-(2,3-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2944818
6-amino-3-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3408551
(4R)-6-amino-3-propyl-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1003403
6-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3157854
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 98924555
(4R)-6-amino-3,4-bis(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40906078
(4S)-6-amino-4-(3,5-dichloro-2-methoxyphenyl)-3-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1202631

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 41039822) is (4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc(OC)c([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(F)cc4)c32)cc1OC.
What is the InChIKey of (4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is YJFIXRZGUVZLDU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-28-15-9-17(30-3)16(29-2)8-13(15)18-14(10-24)21(25)31-22-19(18)20(26-27-22)11-4-6-12(23)7-5-11/h4-9,18H,25H2,1-3H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 422.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-(4-fluorophenyl)-4-(2,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 41039822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).