N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C20H24N6O5 — CID 19480779

IUPACN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cn2)cc1OCC
InChIInChI=1S/C20H24N6O5/c1-5-30-16-8-7-14(9-17(16)31-6-2)11-25-12-15(10-21-25)22-20(27)19-18(26(28)29)13(3)23-24(19)4/h7-10,12H,5-6,11H2,1-4H3,(H,22,27)
InChIKeyRBXAUUHLZZCSNE-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.93
Rot. Bonds9

About N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19480779) has the molecular formula C20H24N6O5 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID19480779
Molecular FormulaC20H24N6O5
Molecular Weight428.45 g/mol
Exact Mass428.18
IUPAC NameN-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCCOc1ccc(Cn2cc(NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cn2)cc1OCC
InChIInChI=1S/C20H24N6O5/c1-5-30-16-8-7-14(9-17(16)31-6-2)11-25-12-15(10-21-25)22-20(27)19-18(26(28)29)13(3)23-24(19)4/h7-10,12H,5-6,11H2,1-4H3,(H,22,27)
InChIKeyRBXAUUHLZZCSNE-UHFFFAOYSA-N
XLogP2.93
TPSA126.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477039
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480845
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]propanamide
CID 19544108
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524372
1-[3-[[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470734
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19338428
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-2-(2-methylphenoxy)acetamide
CID 19338560
2,3-dichloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338545
1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19478448
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552136
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19448496

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 19480779) is N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is CCOc1ccc(Cn2cc(NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cn2)cc1OCC.
What is the InChIKey of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is RBXAUUHLZZCSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O5/c1-5-30-16-8-7-14(9-17(16)31-6-2)11-25-12-15(10-21-25)22-20(27)19-18(26(28)29)13(3)23-24(19)4/h7-10,12H,5-6,11H2,1-4H3,(H,22,27).
What are the key properties of N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 428.45 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19480779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).