N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide

C13H18N6O4 — CID 19340579

IUPACN-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCCOCn1cc(NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C13H18N6O4/c1-4-23-9-17-7-10(5-14-17)16-12(20)13(2,3)18-8-11(6-15-18)19(21)22/h5-8H,4,9H2,1-3H3,(H,16,20)
InChIKeyVXKZMTOYUNXYAV-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.36
Rot. Bonds7

About N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide

N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19340579) has the molecular formula C13H18N6O4 and a molecular weight of 322.33 g/mol. Its IUPAC name is N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID19340579
Molecular FormulaC13H18N6O4
Molecular Weight322.33 g/mol
Exact Mass322.14
IUPAC NameN-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCCOCn1cc(NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)cn1
InChIInChI=1S/C13H18N6O4/c1-4-23-9-17-7-10(5-14-17)16-12(20)13(2,3)18-8-11(6-15-18)19(21)22/h5-8H,4,9H2,1-3H3,(H,16,20)
InChIKeyVXKZMTOYUNXYAV-UHFFFAOYSA-N
XLogP1.36
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.36
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

2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
N-[1-(ethoxymethyl)pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19340493
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
2-methyl-2-[4-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyrazol-1-yl]propanoic acid
CID 120697013
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478554
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
CID 119351884
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528404
3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid
CID 91943301
1-ethyl-N,N-dimethyl-4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-5-carboxamide
CID 19339924
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide
CID 19340481

Frequently Asked Questions

What is the IUPAC name of N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide (CID 19340579) is N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide is CCOCn1cc(NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)cn1.
What is the InChIKey of N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is VXKZMTOYUNXYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O4/c1-4-23-9-17-7-10(5-14-17)16-12(20)13(2,3)18-8-11(6-15-18)19(21)22/h5-8H,4,9H2,1-3H3,(H,16,20).
What are the key properties of N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 322.33 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19340579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).