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

C21H16BrN5O4 — CID 126141830

IUPAC(4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H16BrN5O4/c1-11-18-19(16(9-23)20(24)31-21(18)26-25-11)15-8-13(22)5-6-17(15)30-10-12-3-2-4-14(7-12)27(28)29/h2-8,19H,10,24H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyQHGBQKZAUHVFON-IBGZPJMESA-N
MW482.29 g/mol
LogP4.19
Rot. Bonds5

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

(4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 126141830) has the molecular formula C21H16BrN5O4 and a molecular weight of 482.29 g/mol. Its IUPAC name is (4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID126141830
Molecular FormulaC21H16BrN5O4
Molecular Weight482.29 g/mol
Exact Mass481.04
IUPAC Name(4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCc1[nH]nc2c1[C@@H](c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIInChI=1S/C21H16BrN5O4/c1-11-18-19(16(9-23)20(24)31-21(18)26-25-11)15-8-13(22)5-6-17(15)30-10-12-3-2-4-14(7-12)27(28)29/h2-8,19H,10,24H2,1H3,(H,25,26)/t19-/m0/s1
InChIKeyQHGBQKZAUHVFON-IBGZPJMESA-N
XLogP4.19
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.29
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-(5-bromo-2-ethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2942320
6-amino-4-[2-[(3-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2943673
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-5-nitrophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 683071
(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-[5-methoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 177379140
(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-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126134853
methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4767155
6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4188506
(4R)-6-amino-4-[2-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1316762
6-amino-4-(2,4-dimethoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832260

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 126141830) is (4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1[C@@H](c1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is QHGBQKZAUHVFON-IBGZPJMESA-N. The full InChI is InChI=1S/C21H16BrN5O4/c1-11-18-19(16(9-23)20(24)31-21(18)26-25-11)15-8-13(22)5-6-17(15)30-10-12-3-2-4-14(7-12)27(28)29/h2-8,19H,10,24H2,1H3,(H,25,26)/t19-/m0/s1.
What are the key properties of (4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 482.29 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 126141830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).