1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C17H27N5O2 — CID 122145567

IUPAC1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCC2C(CCCN2C2CC2)C1
InChIInChI=1S/C17H27N5O2/c1-3-21-17(16(22(23)24)12(2)18-21)19-10-8-15-13(11-19)5-4-9-20(15)14-6-7-14/h13-15H,3-11H2,1-2H3
InChIKeyHCGQVYVRPQXARF-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.57
Rot. Bonds4

About 1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 122145567) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID122145567
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCC2C(CCCN2C2CC2)C1
InChIInChI=1S/C17H27N5O2/c1-3-21-17(16(22(23)24)12(2)18-21)19-10-8-15-13(11-19)5-4-9-20(15)14-6-7-14/h13-15H,3-11H2,1-2H3
InChIKeyHCGQVYVRPQXARF-UHFFFAOYSA-N
XLogP2.57
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-ol
CID 104892733
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976800
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66012841
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid
CID 66012964
1-ethyl-3-methyl-4-nitro-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyrazole
CID 66013021
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(2-methylpyrrolidin-1-yl)piperidine
CID 133396201
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde
CID 66012079
3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol
CID 114680906
(2R)-2-(cyclopropylmethoxymethyl)-4-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)morpholine
CID 124888980
N-[[(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]methyl]-6-methylpyridin-2-amine
CID 99836664
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-thiophen-2-ylpiperazine
CID 122145561

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 122145567) is 1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CCn1nc(C)c([N+](=O)[O-])c1N1CCC2C(CCCN2C2CC2)C1.
What is the InChIKey of 1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is HCGQVYVRPQXARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-3-21-17(16(22(23)24)12(2)18-21)19-10-8-15-13(11-19)5-4-9-20(15)14-6-7-14/h13-15H,3-11H2,1-2H3.
What are the key properties of 1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 333.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 122145567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).