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

C22H15Br2N5O2 — CID 126154789

IUPAC(4S)-6-amino-4-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cc(Br)c(OCc3ccccc3C#N)c(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C22H15Br2N5O2/c1-11-18-19(15(9-26)21(27)31-22(18)29-28-11)14-6-16(23)20(17(24)7-14)30-10-13-5-3-2-4-12(13)8-25/h2-7,19H,10,27H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyQCILQSRBVXNFJY-IBGZPJMESA-N
MW541.20 g/mol
LogP4.91
Rot. Bonds4

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

(4S)-6-amino-4-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 126154789) has the molecular formula C22H15Br2N5O2 and a molecular weight of 541.20 g/mol. Its IUPAC name is (4S)-6-amino-4-[3,5-dibromo-4-[(2-cyanophenyl)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-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID126154789
Molecular FormulaC22H15Br2N5O2
Molecular Weight541.20 g/mol
Exact Mass538.96
IUPAC Name(4S)-6-amino-4-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cc(Br)c(OCc3ccccc3C#N)c(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C22H15Br2N5O2/c1-11-18-19(15(9-26)21(27)31-22(18)29-28-11)14-6-16(23)20(17(24)7-14)30-10-13-5-3-2-4-12(13)8-25/h2-7,19H,10,27H2,1H3,(H,28,29)/t19-/m0/s1
InChIKeyQCILQSRBVXNFJY-IBGZPJMESA-N
XLogP4.91
TPSA120.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.20
LogP ≤ 54.91
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-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
(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-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 677573
(4R)-6-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 41005875
(4S)-6-amino-4-[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126131250
(8R)-6-amino-8-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 1005902
(4R)-6-amino-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1316762
(4R)-6-amino-4-(3-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675917
(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-[3,5-dibromo-4-[(2-cyanophenyl)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-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 126154789) is (4S)-6-amino-4-[3,5-dibromo-4-[(2-cyanophenyl)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-[(2-cyanophenyl)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-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@@H](c1cc(Br)c(OCc3ccccc3C#N)c(Br)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-4-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is QCILQSRBVXNFJY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H15Br2N5O2/c1-11-18-19(15(9-26)21(27)31-22(18)29-28-11)14-6-16(23)20(17(24)7-14)30-10-13-5-3-2-4-12(13)8-25/h2-7,19H,10,27H2,1H3,(H,28,29)/t19-/m0/s1.
What are the key properties of (4S)-6-amino-4-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 541.20 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-[3,5-dibromo-4-[(2-cyanophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 126154789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).