N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide

C14H19BrN6O4 — CID 19558434

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide
SMILESCCn1cc(Br)c(CN(C)C(=O)CCn2cc([N+](=O)[O-])c(OC)n2)n1
InChIInChI=1S/C14H19BrN6O4/c1-4-19-7-10(15)11(16-19)8-18(2)13(22)5-6-20-9-12(21(23)24)14(17-20)25-3/h7,9H,4-6,8H2,1-3H3
InChIKeyYDOQYEVYOFFWDS-UHFFFAOYSA-N
MW415.25 g/mol
LogP1.83
Rot. Bonds8

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide (PubChem CID 19558434) has the molecular formula C14H19BrN6O4 and a molecular weight of 415.25 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide
PubChem CID19558434
Molecular FormulaC14H19BrN6O4
Molecular Weight415.25 g/mol
Exact Mass414.07
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide
SMILESCCn1cc(Br)c(CN(C)C(=O)CCn2cc([N+](=O)[O-])c(OC)n2)n1
InChIInChI=1S/C14H19BrN6O4/c1-4-19-7-10(15)11(16-19)8-18(2)13(22)5-6-20-9-12(21(23)24)14(17-20)25-3/h7,9H,4-6,8H2,1-3H3
InChIKeyYDOQYEVYOFFWDS-UHFFFAOYSA-N
XLogP1.83
TPSA108.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
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-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 19558433
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(4-chloro-3-methylpyrazol-1-yl)-N-methylpropanamide
CID 19558391
1-ethyl-3-methoxy-4-nitropyrazole
CID 163333241
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide
CID 19478631
3-(3-methoxy-4-nitropyrazol-1-yl)propanehydrazide
CID 7018447
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(4-nitropyrazol-1-yl)butanamide
CID 19553692
3-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 19558098
1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278088
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-bromopyrazol-1-yl)-N-methylacetamide
CID 19531206
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19451851
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19536072
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide
CID 19277989

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide (CID 19558434) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide is CCn1cc(Br)c(CN(C)C(=O)CCn2cc([N+](=O)[O-])c(OC)n2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide?
The InChIKey is YDOQYEVYOFFWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O4/c1-4-19-7-10(15)11(16-19)8-18(2)13(22)5-6-20-9-12(21(23)24)14(17-20)25-3/h7,9H,4-6,8H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide has a molecular weight of 415.25 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxy-4-nitropyrazol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 19558434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).