N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide

C14H15ClN4O3 — CID 19464710

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15ClN4O3/c1-3-18-13(12(15)8-16-18)9-17(2)14(20)10-4-6-11(7-5-10)19(21)22/h4-8H,3,9H2,1-2H3
InChIKeyXKXOLRPSTHMMMW-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.74
Rot. Bonds5

About N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide (PubChem CID 19464710) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
PubChem CID19464710
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
SMILESCCn1ncc(Cl)c1CN(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15ClN4O3/c1-3-18-13(12(15)8-16-18)9-17(2)14(20)10-4-6-11(7-5-10)19(21)22/h4-8H,3,9H2,1-2H3
InChIKeyXKXOLRPSTHMMMW-UHFFFAOYSA-N
XLogP2.74
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-5-yl)methyl]-4-nitrobenzamide
CID 19322650
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19460813
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-5-carboxamide
CID 19507703
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19458602
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19454073
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278061
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19464554
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-(difluoromethoxy)-3-methoxy-N-methylbenzamide
CID 19464591
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-ethyl-N-methylbenzamide
CID 19460410
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19464597
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19464691
N-(1-ethyl-5-methylpyrazol-4-yl)-4-nitrobenzamide
CID 4865654

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide (CID 19464710) is N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide is CCn1ncc(Cl)c1CN(C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide?
The InChIKey is XKXOLRPSTHMMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-3-18-13(12(15)8-16-18)9-17(2)14(20)10-4-6-11(7-5-10)19(21)22/h4-8H,3,9H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide?
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide has a molecular weight of 322.75 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 19464710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).