N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide

C16H18N4O4 — CID 90615189

IUPACN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCn2ncc3c2CCOC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c1-11-8-12(2-3-14(11)20(22)23)16(21)17-5-6-19-15-4-7-24-10-13(15)9-18-19/h2-3,8-9H,4-7,10H2,1H3,(H,17,21)
InChIKeyQQRPFPYCBKXELJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.60
Rot. Bonds5

About N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide

N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide (PubChem CID 90615189) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide
PubChem CID90615189
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC NameN-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCCn2ncc3c2CCOC3)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c1-11-8-12(2-3-14(11)20(22)23)16(21)17-5-6-19-15-4-7-24-10-13(15)9-18-19/h2-3,8-9H,4-7,10H2,1H3,(H,17,21)
InChIKeyQQRPFPYCBKXELJ-UHFFFAOYSA-N
XLogP1.60
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
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

N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-4-propylbenzamide
CID 90615148
3-methyl-4-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280625
3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277359
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 90615127
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-nitrobenzenesulfonamide
CID 90615344
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-ethylsulfanylbenzamide
CID 90615201
1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-pentan-3-ylurea
CID 90615401
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 90615276
1-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-phenylurea
CID 90615402
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 90615113
3,4-dimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19281829

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide (CID 90615189) is N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCCn2ncc3c2CCOC3)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide?
The InChIKey is QQRPFPYCBKXELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-11-8-12(2-3-14(11)20(22)23)16(21)17-5-6-19-15-4-7-24-10-13(15)9-18-19/h2-3,8-9H,4-7,10H2,1H3,(H,17,21).
What are the key properties of N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide?
N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide has a molecular weight of 330.34 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-4H-pyrano[3,4-d]pyrazol-1-yl)ethyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 90615189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).