N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

C20H24N6O4 — CID 19553617

IUPACN-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCc1ccc(OCn2cc(NC(=O)C(CC)n3nc([N+](=O)[O-])cc3C)cn2)cc1
InChIInChI=1S/C20H24N6O4/c1-4-15-6-8-17(9-7-15)30-13-24-12-16(11-21-24)22-20(27)18(5-2)25-14(3)10-19(23-25)26(28)29/h6-12,18H,4-5,13H2,1-3H3,(H,22,27)
InChIKeyPRVFCEJNBRCGDZ-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.48
Rot. Bonds9

About N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 19553617) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID19553617
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC NameN-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCc1ccc(OCn2cc(NC(=O)C(CC)n3nc([N+](=O)[O-])cc3C)cn2)cc1
InChIInChI=1S/C20H24N6O4/c1-4-15-6-8-17(9-7-15)30-13-24-12-16(11-21-24)22-20(27)18(5-2)25-14(3)10-19(23-25)26(28)29/h6-12,18H,4-5,13H2,1-3H3,(H,22,27)
InChIKeyPRVFCEJNBRCGDZ-UHFFFAOYSA-N
XLogP3.48
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.48
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-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19395697
N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538944
N-(3-methoxypropyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553640
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553602
ethyl 1-methyl-5-[2-(5-methyl-3-nitropyrazol-1-yl)butanoylamino]pyrazole-4-carboxylate
CID 19553613
2-(4-chloropyrazol-1-yl)-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]propanamide
CID 19538631
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803742
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2,5-dimethylbenzamide
CID 19406517
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2,4-dimethylbenzamide
CID 19406519
4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19480548

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 19553617) is N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is CCc1ccc(OCn2cc(NC(=O)C(CC)n3nc([N+](=O)[O-])cc3C)cn2)cc1.
What is the InChIKey of N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is PRVFCEJNBRCGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-4-15-6-8-17(9-7-15)30-13-24-12-16(11-21-24)22-20(27)18(5-2)25-14(3)10-19(23-25)26(28)29/h6-12,18H,4-5,13H2,1-3H3,(H,22,27).
What are the key properties of N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 412.45 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19553617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).