(4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C22H17BrCl2N4O3 — CID 126152089

IUPAC(4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17BrCl2N4O3/c1-10-19-20(14(8-26)21(27)32-22(19)29-28-10)13-6-17(30-2)18(7-15(13)23)31-9-11-3-4-12(24)5-16(11)25/h3-7,20H,9,27H2,1-2H3,(H,28,29)/t20-/m0/s1
InChIKeyRTOLUPHLLWQWMT-FQEVSTJZSA-N
MW536.21 g/mol
LogP5.59
Rot. Bonds5

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

(4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 126152089) has the molecular formula C22H17BrCl2N4O3 and a molecular weight of 536.21 g/mol. Its IUPAC name is (4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID126152089
Molecular FormulaC22H17BrCl2N4O3
Molecular Weight536.21 g/mol
Exact Mass533.99
IUPAC Name(4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17BrCl2N4O3/c1-10-19-20(14(8-26)21(27)32-22(19)29-28-10)13-6-17(30-2)18(7-15(13)23)31-9-11-3-4-12(24)5-16(11)25/h3-7,20H,9,27H2,1-2H3,(H,28,29)/t20-/m0/s1
InChIKeyRTOLUPHLLWQWMT-FQEVSTJZSA-N
XLogP5.59
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.21
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3499385
(4R)-6-amino-4-(2-chloro-4,5-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 893876
(4R)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1322829
6-amino-4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4748015
(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
(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1418139
6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2946555
(4S)-6-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2197057
(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
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
(4R)-6-amino-4-(3,5-dichloro-2-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 854124

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 126152089) is (4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is RTOLUPHLLWQWMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17BrCl2N4O3/c1-10-19-20(14(8-26)21(27)32-22(19)29-28-10)13-6-17(30-2)18(7-15(13)23)31-9-11-3-4-12(24)5-16(11)25/h3-7,20H,9,27H2,1-2H3,(H,28,29)/t20-/m0/s1.
What are the key properties of (4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 536.21 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 126152089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).