(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C20H12ClN5O5 — CID 1224991

IUPAC(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12ClN5O5/c21-12-3-1-9(5-13(12)26(27)28)16-11(7-22)19(23)31-20-17(16)18(24-25-20)10-2-4-14-15(6-10)30-8-29-14/h1-6,16H,8,23H2,(H,24,25)/t16-/m1/s1
InChIKeyHTMLJDFUPUBMSB-MRXNPFEDSA-N
MW437.80 g/mol
LogP3.59
Rot. Bonds3

About (4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1224991) has the molecular formula C20H12ClN5O5 and a molecular weight of 437.80 g/mol. Its IUPAC name is (4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1224991
Molecular FormulaC20H12ClN5O5
Molecular Weight437.80 g/mol
Exact Mass437.05
IUPAC Name(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESN#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12ClN5O5/c21-12-3-1-9(5-13(12)26(27)28)16-11(7-22)19(23)31-20-17(16)18(24-25-20)10-2-4-14-15(6-10)30-8-29-14/h1-6,16H,8,23H2,(H,24,25)/t16-/m1/s1
InChIKeyHTMLJDFUPUBMSB-MRXNPFEDSA-N
XLogP3.59
TPSA149.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.80
LogP ≤ 53.59
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 (4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-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

6-amino-3,4-bis(1,3-benzodioxol-5-yl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3279852
(4R)-6-amino-3-tert-butyl-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7182507
(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1112137
(4R)-6-amino-3-(3,4-dichlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40844800
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2-bromophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6626236
(4S)-6-amino-3-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 92695000
(4S)-6-amino-3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40844201
(4R)-6-amino-4-(2-chloro-6-nitrophenyl)-3-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1414854
(4S)-6-amino-4-(1,3-benzodioxol-5-yl)-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 702326
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 6737921
6-amino-3-(1,3-benzodioxol-5-yl)-4-(2,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3139843
[4-[(4R)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] acetate
CID 1212618

Frequently Asked Questions

What is the IUPAC name of (4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (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) is (4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is N#CC1=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c2[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is HTMLJDFUPUBMSB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H12ClN5O5/c21-12-3-1-9(5-13(12)26(27)28)16-11(7-22)19(23)31-20-17(16)18(24-25-20)10-2-4-14-15(6-10)30-8-29-14/h1-6,16H,8,23H2,(H,24,25)/t16-/m1/s1.
What are the key properties of (4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 437.80 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-amino-3-(1,3-benzodioxol-5-yl)-4-(4-chloro-3-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1224991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).