(4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C21H15Br2ClN4O2 — CID 126148063

IUPAC(4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H15Br2ClN4O2/c1-10-17-18(14(8-25)20(26)30-21(17)28-27-10)12-6-15(22)19(16(23)7-12)29-9-11-2-4-13(24)5-3-11/h2-7,18H,9,26H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyKAUCVDGRIQGZBQ-SFHVURJKSA-N
MW550.64 g/mol
LogP5.69
Rot. Bonds4

About (4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 126148063) has the molecular formula C21H15Br2ClN4O2 and a molecular weight of 550.64 g/mol. Its IUPAC name is (4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID126148063
Molecular FormulaC21H15Br2ClN4O2
Molecular Weight550.64 g/mol
Exact Mass547.93
IUPAC Name(4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H15Br2ClN4O2/c1-10-17-18(14(8-25)20(26)30-21(17)28-27-10)12-6-15(22)19(16(23)7-12)29-9-11-2-4-13(24)5-3-11/h2-7,18H,9,26H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyKAUCVDGRIQGZBQ-SFHVURJKSA-N
XLogP5.69
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-bromo-5-ethoxy-4-phenylmethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 28700971
(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
(4R)-6-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 978930
(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-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1418139
(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)-6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1314457
(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-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119468
(4R)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119463

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (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) is (4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@@H](c1cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is KAUCVDGRIQGZBQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H15Br2ClN4O2/c1-10-17-18(14(8-25)20(26)30-21(17)28-27-10)12-6-15(22)19(16(23)7-12)29-9-11-2-4-13(24)5-3-11/h2-7,18H,9,26H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 550.64 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 126148063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).