(4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone

C17H18N4O3 — CID 99774409

IUPAC(4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone
SMILESCCCc1[nH]nc(C(=O)N2CC3(CC3)c3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-2-5-12-15(21(23)24)14(19-18-12)16(22)20-10-17(8-9-17)11-6-3-4-7-13(11)20/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19)
InChIKeyAAGQAYVPGMTETI-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.96
Rot. Bonds4

About (4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone

(4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone (PubChem CID 99774409) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone.

Molecular Properties

Compound Name(4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone
PubChem CID99774409
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone
SMILESCCCc1[nH]nc(C(=O)N2CC3(CC3)c3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-2-5-12-15(21(23)24)14(19-18-12)16(22)20-10-17(8-9-17)11-6-3-4-7-13(11)20/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19)
InChIKeyAAGQAYVPGMTETI-UHFFFAOYSA-N
XLogP2.96
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone?
The IUPAC name of (4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone (CID 99774409) is (4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone.
What is the SMILES notation for (4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone?
The canonical SMILES for (4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone is CCCc1[nH]nc(C(=O)N2CC3(CC3)c3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of (4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone?
The InChIKey is AAGQAYVPGMTETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-2-5-12-15(21(23)24)14(19-18-12)16(22)20-10-17(8-9-17)11-6-3-4-7-13(11)20/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19).
What are the key properties of (4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone?
(4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone has a molecular weight of 326.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone is sourced from PubChem (CID 99774409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).