N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide

C20H24N6O4 — CID 19551684

IUPACN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1c(C)nn(Cc2cccc(OC)c2)c1C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C20H24N6O4/c1-5-18(25-12-16(10-21-25)26(28)29)20(27)22-19-13(2)23-24(14(19)3)11-15-7-6-8-17(9-15)30-4/h6-10,12,18H,5,11H2,1-4H3,(H,22,27)
InChIKeyUHULZQWBYPAFMF-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.25
Rot. Bonds8

About N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide

N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide (PubChem CID 19551684) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
PubChem CID19551684
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC NameN-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1c(C)nn(Cc2cccc(OC)c2)c1C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C20H24N6O4/c1-5-18(25-12-16(10-21-25)26(28)29)20(27)22-19-13(2)23-24(14(19)3)11-15-7-6-8-17(9-15)30-4/h6-10,12,18H,5,11H2,1-4H3,(H,22,27)
InChIKeyUHULZQWBYPAFMF-UHFFFAOYSA-N
XLogP3.25
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19405923
N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551746
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
methyl 2-[[3,5-dimethyl-4-[2-(4-nitropyrazol-1-yl)butanoylamino]pyrazol-1-yl]methyl]benzoate
CID 19406849
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
2-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 19393588
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19551446
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)butan-1-one
CID 19323295
2-(4-bromopyrazol-1-yl)-N-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]butanamide
CID 19551439
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539875
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19570438
N-[3-(3-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551662

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide (CID 19551684) is N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1c(C)nn(Cc2cccc(OC)c2)c1C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is UHULZQWBYPAFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-5-18(25-12-16(10-21-25)26(28)29)20(27)22-19-13(2)23-24(14(19)3)11-15-7-6-8-17(9-15)30-4/h6-10,12,18H,5,11H2,1-4H3,(H,22,27).
What are the key properties of N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide?
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 412.45 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19551684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).