(6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one

C22H23N7O3 — CID 159443292

IUPAC(6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
SMILESCN1C(=O)[C@@H]2CCCN2c2nc(CCc3cnn(Cc4ccccc4[N+](=O)[O-])c3)ncc21
InChIInChI=1S/C22H23N7O3/c1-26-19-12-23-20(25-21(19)28-10-4-7-18(28)22(26)30)9-8-15-11-24-27(13-15)14-16-5-2-3-6-17(16)29(31)32/h2-3,5-6,11-13,18H,4,7-10,14H2,1H3/t18-/m0/s1
InChIKeyCSIWVUYTUKTZNW-SFHVURJKSA-N
MW433.47 g/mol
LogP2.36
Rot. Bonds6

About (6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one

(6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one (PubChem CID 159443292) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is (6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one.

Molecular Properties

Compound Name(6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
PubChem CID159443292
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name(6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
SMILESCN1C(=O)[C@@H]2CCCN2c2nc(CCc3cnn(Cc4ccccc4[N+](=O)[O-])c3)ncc21
InChIInChI=1S/C22H23N7O3/c1-26-19-12-23-20(25-21(19)28-10-4-7-18(28)22(26)30)9-8-15-11-24-27(13-15)14-16-5-2-3-6-17(16)29(31)32/h2-3,5-6,11-13,18H,4,7-10,14H2,1H3/t18-/m0/s1
InChIKeyCSIWVUYTUKTZNW-SFHVURJKSA-N
XLogP2.36
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one?
The IUPAC name of (6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one (CID 159443292) is (6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one.
What is the SMILES notation for (6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one?
The canonical SMILES for (6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one is CN1C(=O)[C@@H]2CCCN2c2nc(CCc3cnn(Cc4ccccc4[N+](=O)[O-])c3)ncc21.
What is the InChIKey of (6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one?
The InChIKey is CSIWVUYTUKTZNW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-26-19-12-23-20(25-21(19)28-10-4-7-18(28)22(26)30)9-8-15-11-24-27(13-15)14-16-5-2-3-6-17(16)29(31)32/h2-3,5-6,11-13,18H,4,7-10,14H2,1H3/t18-/m0/s1.
What are the key properties of (6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one?
(6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one has a molecular weight of 433.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-methyl-2-[2-[1-[(2-nitrophenyl)methyl]pyrazol-4-yl]ethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one is sourced from PubChem (CID 159443292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).