(4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C23H21BrN4O3 — CID 28700971

IUPAC(4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H21BrN4O3/c1-3-29-18-10-15(9-17(24)21(18)30-12-14-7-5-4-6-8-14)20-16(11-25)22(26)31-23-19(20)13(2)27-28-23/h4-10,20H,3,12,26H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyGXASOUFKWQEURO-FQEVSTJZSA-N
MW481.35 g/mol
LogP4.68
Rot. Bonds6

About (4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 28700971) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is (4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID28700971
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name(4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H21BrN4O3/c1-3-29-18-10-15(9-17(24)21(18)30-12-14-7-5-4-6-8-14)20-16(11-25)22(26)31-23-19(20)13(2)27-28-23/h4-10,20H,3,12,26H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyGXASOUFKWQEURO-FQEVSTJZSA-N
XLogP4.68
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-6-amino-4-(3-bromo-4,5-diethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126137945
(4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126134853
(4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126148063
(4S)-6-amino-4-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126154789
6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3499385
(4R)-6-amino-4-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126134358
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 126135316
(4S)-6-amino-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 951901
(4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126131250
(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-(3-ethoxy-4-propoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3154779
(4S)-6-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126145877

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 28700971) is (4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(Br)c1OCc1ccccc1.
What is the InChIKey of (4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is GXASOUFKWQEURO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-3-29-18-10-15(9-17(24)21(18)30-12-14-7-5-4-6-8-14)20-16(11-25)22(26)31-23-19(20)13(2)27-28-23/h4-10,20H,3,12,26H2,1-2H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 481.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 28700971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).