(3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone

C17H20N4O3 — CID 71919047

IUPAC(3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone
SMILESCCCn1nc(C)c(C(=O)N2CCc3c2cccc3[N+](=O)[O-])c1C
InChIInChI=1S/C17H20N4O3/c1-4-9-20-12(3)16(11(2)18-20)17(22)19-10-8-13-14(19)6-5-7-15(13)21(23)24/h5-7H,4,8-10H2,1-3H3
InChIKeyXBMZOPJEWHTAFD-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.02
Rot. Bonds4

About (3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone

(3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone (PubChem CID 71919047) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone
PubChem CID71919047
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone
SMILESCCCn1nc(C)c(C(=O)N2CCc3c2cccc3[N+](=O)[O-])c1C
InChIInChI=1S/C17H20N4O3/c1-4-9-20-12(3)16(11(2)18-20)17(22)19-10-8-13-14(19)6-5-7-15(13)21(23)24/h5-7H,4,8-10H2,1-3H3
InChIKeyXBMZOPJEWHTAFD-UHFFFAOYSA-N
XLogP3.02
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.02
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

(4-nitro-2,3-dihydroindol-1-yl) butanoate
CID 174469221
3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 120500994
(2S)-2-amino-1-(4-nitro-2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 119326470
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone;hydrochloride
CID 119413051
(2-methyl-1,3-benzoxazol-4-yl)-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 122144201
1-[(2S)-1-(5-nitro-3,4-dihydro-2H-quinolin-1-yl)-1-oxobutan-2-yl]pyrrolidin-2-one
CID 99820787
(3-aminopiperidin-1-yl)-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone
CID 119381314
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone
CID 120814052
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
3,4-dihydro-2H-quinolin-1-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 110682720
1-(4-nitro-2,3-dihydroindol-1-yl)-3-piperidin-3-ylbutan-1-one
CID 119788501
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone;hydrochloride
CID 120814051

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of (3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone (CID 71919047) is (3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone is CCCn1nc(C)c(C(=O)N2CCc3c2cccc3[N+](=O)[O-])c1C.
What is the InChIKey of (3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone?
The InChIKey is XBMZOPJEWHTAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-9-20-12(3)16(11(2)18-20)17(22)19-10-8-13-14(19)6-5-7-15(13)21(23)24/h5-7H,4,8-10H2,1-3H3.
What are the key properties of (3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone?
(3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone has a molecular weight of 328.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-propylpyrazol-4-yl)-(4-nitro-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 71919047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).