(4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C18H17N5O5 — CID 1279531

IUPAC(4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C18H17N5O5/c1-18(2,3)15-14-13(9(6-19)16(20)28-17(14)22-21-15)8-4-11-12(27-7-26-11)5-10(8)23(24)25/h4-5,13H,7,20H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyNONGFUJVVQYFIB-ZDUSSCGKSA-N
MW383.36 g/mol
LogP2.56
Rot. Bonds2

About (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1279531) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1279531
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name(4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2c1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C18H17N5O5/c1-18(2,3)15-14-13(9(6-19)16(20)28-17(14)22-21-15)8-4-11-12(27-7-26-11)5-10(8)23(24)25/h4-5,13H,7,20H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyNONGFUJVVQYFIB-ZDUSSCGKSA-N
XLogP2.56
TPSA149.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-6-amino-3-tert-butyl-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7182507
(4S)-6-amino-3-tert-butyl-4-(3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701585
(4S)-6-amino-3-tert-butyl-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 93151774
6-amino-4-(2-nitrophenyl)-3-(trifluoromethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3515007
(4S)-6-amino-3-tert-butyl-4-(2,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1089874
(4S)-6-amino-3-tert-butyl-4-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 701596
(4R)-2-amino-7-hydroxy-4-(6-nitro-1,3-benzodioxol-5-yl)-4H-chromene-3-carbonitrile
CID 8613702
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
(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1224991
6-amino-3-tert-butyl-4-naphthalen-1-yl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865586
(4S)-6-amino-3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 914266

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1279531) is (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CC(C)(C)c1[nH]nc2c1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is NONGFUJVVQYFIB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17N5O5/c1-18(2,3)15-14-13(9(6-19)16(20)28-17(14)22-21-15)8-4-11-12(27-7-26-11)5-10(8)23(24)25/h4-5,13H,7,20H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 383.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-tert-butyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1279531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).