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

C15H18N4O5 — CID 19478338

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c([N+](=O)[O-])cnn2C)cc1OC
InChIInChI=1S/C15H18N4O5/c1-18-14(11(9-17-18)19(21)22)15(20)16-7-6-10-4-5-12(23-2)13(8-10)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)
InChIKeyLUVPRVNBCSGZCC-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.32
Rot. Bonds7

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 19478338) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID19478338
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c([N+](=O)[O-])cnn2C)cc1OC
InChIInChI=1S/C15H18N4O5/c1-18-14(11(9-17-18)19(21)22)15(20)16-7-6-10-4-5-12(23-2)13(8-10)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)
InChIKeyLUVPRVNBCSGZCC-UHFFFAOYSA-N
XLogP1.32
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.32
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-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19262996
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
N-benzyl-1-methyl-4-nitropyrazole-5-carboxamide
CID 747520
N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 9404380
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266143
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide
CID 46435379
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528467
N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90558356

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 19478338) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide is COc1ccc(CCNC(=O)c2c([N+](=O)[O-])cnn2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is LUVPRVNBCSGZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-18-14(11(9-17-18)19(21)22)15(20)16-7-6-10-4-5-12(23-2)13(8-10)24-3/h4-5,8-9H,6-7H2,1-3H3,(H,16,20).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 334.33 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19478338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).