(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole

C17H14ClN3O3 — CID 10337523

IUPAC(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
SMILESC[C@H]1N=N[C@@]2([N+](=O)[O-])[C@H](c3ccc(Cl)cc3)Oc3ccccc3[C@@H]12
InChIInChI=1S/C17H14ClN3O3/c1-10-15-13-4-2-3-5-14(13)24-16(11-6-8-12(18)9-7-11)17(15,20-19-10)21(22)23/h2-10,15-16H,1H3/t10-,15-,16+,17+/m1/s1
InChIKeyAJICKDRSXOJQSI-XLUQRUARSA-N
MW343.77 g/mol
LogP4.38
Rot. Bonds2

About (1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole

(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole (PubChem CID 10337523) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is (1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole.

Molecular Properties

Compound Name(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
PubChem CID10337523
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
SMILESC[C@H]1N=N[C@@]2([N+](=O)[O-])[C@H](c3ccc(Cl)cc3)Oc3ccccc3[C@@H]12
InChIInChI=1S/C17H14ClN3O3/c1-10-15-13-4-2-3-5-14(13)24-16(11-6-8-12(18)9-7-11)17(15,20-19-10)21(22)23/h2-10,15-16H,1H3/t10-,15-,16+,17+/m1/s1
InChIKeyAJICKDRSXOJQSI-XLUQRUARSA-N
XLogP4.38
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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(1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10361734
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CID 98388068
(1S,9R,10R,11S)-4-bromo-11-(4-chlorophenyl)-10-nitro-9-phenyl-8-oxa-12,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2(7),3,5-triene
CID 177479041
(3R,6S)-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
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CID 4554745
(6S,6aR,10aR)-2-chloro-7-imino-10-methyl-6a-nitro-6,9-diphenyl-10,10a-dihydro-6H-benzo[c]chromene-8-carbonitrile
CID 71505033

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The IUPAC name of (1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole (CID 10337523) is (1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole.
What is the SMILES notation for (1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The canonical SMILES for (1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole is C[C@H]1N=N[C@@]2([N+](=O)[O-])[C@H](c3ccc(Cl)cc3)Oc3ccccc3[C@@H]12.
What is the InChIKey of (1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
The InChIKey is AJICKDRSXOJQSI-XLUQRUARSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-10-15-13-4-2-3-5-14(13)24-16(11-6-8-12(18)9-7-11)17(15,20-19-10)21(22)23/h2-10,15-16H,1H3/t10-,15-,16+,17+/m1/s1.
What are the key properties of (1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole?
(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole has a molecular weight of 343.77 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole is sourced from PubChem (CID 10337523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).