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

C22H18Br2N4O3 — CID 126134853

IUPAC(4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)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)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H18Br2N4O3/c1-11-18-19(15(9-25)21(26)31-22(18)28-27-11)13-7-16(24)20(17(8-13)29-2)30-10-12-3-5-14(23)6-4-12/h3-8,19H,10,26H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeyPLAULMRFBTWECW-IBGZPJMESA-N
MW546.22 g/mol
LogP5.05
Rot. Bonds5

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

(4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 126134853) has the molecular formula C22H18Br2N4O3 and a molecular weight of 546.22 g/mol. Its IUPAC name is (4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID126134853
Molecular FormulaC22H18Br2N4O3
Molecular Weight546.22 g/mol
Exact Mass543.97
IUPAC Name(4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)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)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C22H18Br2N4O3/c1-11-18-19(15(9-25)21(26)31-22(18)28-27-11)13-7-16(24)20(17(8-13)29-2)30-10-12-3-5-14(23)6-4-12/h3-8,19H,10,26H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeyPLAULMRFBTWECW-IBGZPJMESA-N
XLogP5.05
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.22
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 28700971
(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)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1084066
(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-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126154789
6-amino-4-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4258970
6-amino-4-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3499385
(4S)-6-amino-3-tert-butyl-4-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1304798
(4R)-6-amino-3-tert-butyl-4-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1304794
(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-ethoxy-3-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 951901

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (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) is (4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)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)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of (4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is PLAULMRFBTWECW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18Br2N4O3/c1-11-18-19(15(9-25)21(26)31-22(18)28-27-11)13-7-16(24)20(17(8-13)29-2)30-10-12-3-5-14(23)6-4-12/h3-8,19H,10,26H2,1-2H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 546.22 g/mol, XLogP of 5.05, 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-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 126134853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).