2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate

C14H16N4O4 — CID 86799222

IUPAC2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCn1cc(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H16N4O4/c1-16(2)14(19)22-8-7-17-10-12(9-15-17)11-3-5-13(6-4-11)18(20)21/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJHKCDYWVXONLOH-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.16
Rot. Bonds5

About 2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate

2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate (PubChem CID 86799222) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate
PubChem CID86799222
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCn1cc(-c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H16N4O4/c1-16(2)14(19)22-8-7-17-10-12(9-15-17)11-3-5-13(6-4-11)18(20)21/h3-6,9-10H,7-8H2,1-2H3
InChIKeyJHKCDYWVXONLOH-UHFFFAOYSA-N
XLogP2.16
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(2-methoxyethyl)pyrazol-4-yl]-5-nitrobenzenesulfonamide
CID 138559435
2-[4-(4-nitrophenoxy)pyrazol-1-yl]ethanamine;hydrochloride
CID 166174646
2-(4-nitropyrazol-1-yl)ethanamine
CID 7017136
2-(N-methyl-4-nitroanilino)ethyl 1-methylpyrazole-4-carboxylate
CID 47079543
1-[4-(4-nitrophenyl)pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 109411743
1-(4-fluorophenyl)-2-[4-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 109411740
tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
CID 59315135
2-[2-[2-[2-(4-nitropyrazol-1-yl)ethoxy]ethoxy]ethoxy]ethanamine
CID 138694115
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
[4-(4-cyanophenyl)phenyl] 3-(4-nitropyrazol-1-yl)propanoate
CID 60573516
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
CID 19298006

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate?
The IUPAC name of 2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate (CID 86799222) is 2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate.
What is the SMILES notation for 2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate?
The canonical SMILES for 2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate is CN(C)C(=O)OCCn1cc(-c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate?
The InChIKey is JHKCDYWVXONLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-16(2)14(19)22-8-7-17-10-12(9-15-17)11-3-5-13(6-4-11)18(20)21/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate?
2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate has a molecular weight of 304.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nitrophenyl)pyrazol-1-yl]ethyl N,N-dimethylcarbamate is sourced from PubChem (CID 86799222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).