N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

C19H22N6O4 — CID 19538944

IUPACN-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(OCn2cc(NC(=O)C(C)n3nc([N+](=O)[O-])cc3C)cn2)c(C)c1
InChIInChI=1S/C19H22N6O4/c1-12-5-6-17(13(2)7-12)29-11-23-10-16(9-20-23)21-19(26)15(4)24-14(3)8-18(22-24)25(27)28/h5-10,15H,11H2,1-4H3,(H,21,26)
InChIKeyISGJGOFCKMMIFL-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.15
Rot. Bonds7

About N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19538944) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19538944
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC NameN-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(OCn2cc(NC(=O)C(C)n3nc([N+](=O)[O-])cc3C)cn2)c(C)c1
InChIInChI=1S/C19H22N6O4/c1-12-5-6-17(13(2)7-12)29-11-23-10-16(9-20-23)21-19(26)15(4)24-14(3)8-18(22-24)25(27)28/h5-10,15H,11H2,1-4H3,(H,21,26)
InChIKeyISGJGOFCKMMIFL-UHFFFAOYSA-N
XLogP3.15
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.15
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-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480845
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553617
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19538883
2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]butanamide
CID 19551481
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276974
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-4-carboxamide
CID 19474706
2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]acetamide
CID 19524745
4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19585185
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276061
N-(2,6-dimethylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538729
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538951

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19538944) is N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1ccc(OCn2cc(NC(=O)C(C)n3nc([N+](=O)[O-])cc3C)cn2)c(C)c1.
What is the InChIKey of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is ISGJGOFCKMMIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-12-5-6-17(13(2)7-12)29-11-23-10-16(9-20-23)21-19(26)15(4)24-14(3)8-18(22-24)25(27)28/h5-10,15H,11H2,1-4H3,(H,21,26).
What are the key properties of N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 398.42 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19538944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).