N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

C16H20N4O5 — CID 19266522

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O5/c1-9(12-8-11(24-4)6-7-13(12)25-5)17-16(21)14-15(20(22)23)10(2)19(3)18-14/h6-9H,1-5H3,(H,17,21)
InChIKeyDZOJTCDHVNKTJH-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.14
Rot. Bonds6

About N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19266522) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID19266522
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O5/c1-9(12-8-11(24-4)6-7-13(12)25-5)17-16(21)14-15(20(22)23)10(2)19(3)18-14/h6-9H,1-5H3,(H,17,21)
InChIKeyDZOJTCDHVNKTJH-UHFFFAOYSA-N
XLogP2.14
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9477309
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 51207644
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
4-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzamide
CID 27677633
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-fluoro-3-nitrobenzamide
CID 9478299
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2,4,5-trimethylbenzamide
CID 100712170
4-bromo-N-[1-(2,5-dimethoxyphenyl)ethyl]-1-ethylpyrazole-3-carboxamide
CID 19267393
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-5-(furan-2-yl)-1,3-oxazole-4-carboxamide
CID 95351210
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 9477021
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 133160272
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide
CID 55572070
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512762

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 19266522) is N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is COc1ccc(OC)c(C(C)NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is DZOJTCDHVNKTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-9(12-8-11(24-4)6-7-13(12)25-5)17-16(21)14-15(20(22)23)10(2)19(3)18-14/h6-9H,1-5H3,(H,17,21).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19266522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).