(5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline

C18H14N4O4 — CID 135619010

IUPAC(5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline
SMILESCc1cc2n(n1)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2
InChIInChI=1S/C18H14N4O4/c1-10-6-14-11-4-2-3-5-13(11)19-18(21(14)20-10)12-7-16-17(26-9-25-16)8-15(12)22(23)24/h2-8,18-19H,9H2,1H3/t18-/m1/s1
InChIKeyXXRRBUKRXHKBDY-GOSISDBHSA-N
MW350.33 g/mol
LogP3.47
Rot. Bonds2

About (5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline

(5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline (PubChem CID 135619010) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is (5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name(5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline
PubChem CID135619010
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name(5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline
SMILESCc1cc2n(n1)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2
InChIInChI=1S/C18H14N4O4/c1-10-6-14-11-4-2-3-5-13(11)19-18(21(14)20-10)12-7-16-17(26-9-25-16)8-15(12)22(23)24/h2-8,18-19H,9H2,1H3/t18-/m1/s1
InChIKeyXXRRBUKRXHKBDY-GOSISDBHSA-N
XLogP3.47
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
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

(5S)-5-(1,3-benzodioxol-5-yl)-2-methyl-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 848160
(2R)-3-benzyl-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011817
(2R)-3-(4-fluorophenyl)-2-(6-nitro-1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 9011893
2-methyl-5-[5-(3-nitrophenyl)furan-2-yl]-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 4032556
(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 40939971
N,N-dimethyl-4-[(5S)-2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]aniline
CID 1095488
4-[(5S)-2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol
CID 1095515
2-methoxy-6-[(5R)-2-methyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl]phenol
CID 1095521
5-(4-methoxyphenyl)-2-methyl-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 3158652
(5S)-2-methyl-5-(4-methylsulfanylphenyl)-5,6-dihydropyrazolo[1,5-c]quinazoline
CID 1095526
(6S)-9,9-dimethyl-6-(6-nitro-1,3-benzodioxol-5-yl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 1019611
(6R)-3-[(4-methylphenyl)methylsulfanyl]-6-(6-nitro-1,3-benzodioxol-5-yl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 26366267

Frequently Asked Questions

What is the IUPAC name of (5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline?
The IUPAC name of (5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline (CID 135619010) is (5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline.
What is the SMILES notation for (5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline?
The canonical SMILES for (5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline is Cc1cc2n(n1)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2.
What is the InChIKey of (5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline?
The InChIKey is XXRRBUKRXHKBDY-GOSISDBHSA-N. The full InChI is InChI=1S/C18H14N4O4/c1-10-6-14-11-4-2-3-5-13(11)19-18(21(14)20-10)12-7-16-17(26-9-25-16)8-15(12)22(23)24/h2-8,18-19H,9H2,1H3/t18-/m1/s1.
What are the key properties of (5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline?
(5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline has a molecular weight of 350.33 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-methyl-5-(6-nitro-1,3-benzodioxol-5-yl)-5,6-dihydropyrazolo[1,5-c]quinazoline is sourced from PubChem (CID 135619010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).