N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide

C16H14Cl2N6O3 — CID 19476478

IUPACN-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C16H14Cl2N6O3/c1-2-23-14(13(7-19-23)24(26)27)16(25)20-15-12(18)9-22(21-15)8-10-3-5-11(17)6-4-10/h3-7,9H,2,8H2,1H3,(H,20,21,25)
InChIKeyVTSLMZHEXHDXGT-UHFFFAOYSA-N
MW409.23 g/mol
LogP3.62
Rot. Bonds6

About N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide

N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide (PubChem CID 19476478) has the molecular formula C16H14Cl2N6O3 and a molecular weight of 409.23 g/mol. Its IUPAC name is N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
PubChem CID19476478
Molecular FormulaC16H14Cl2N6O3
Molecular Weight409.23 g/mol
Exact Mass408.05
IUPAC NameN-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C16H14Cl2N6O3/c1-2-23-14(13(7-19-23)24(26)27)16(25)20-15-12(18)9-22(21-15)8-10-3-5-11(17)6-4-10/h3-7,9H,2,8H2,1H3,(H,20,21,25)
InChIKeyVTSLMZHEXHDXGT-UHFFFAOYSA-N
XLogP3.62
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chlorophenyl)methyl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 1084310
4-bromo-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803392
1-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19265990
2,4-dichloro-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19407398
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 19553968
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263126
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-ethoxybenzamide
CID 19407215
1-ethyl-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19476569
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568128
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263971
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565700
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19409123

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide (CID 19476478) is N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)Nc1nn(Cc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is VTSLMZHEXHDXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N6O3/c1-2-23-14(13(7-19-23)24(26)27)16(25)20-15-12(18)9-22(21-15)8-10-3-5-11(17)6-4-10/h3-7,9H,2,8H2,1H3,(H,20,21,25).
What are the key properties of N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide?
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 409.23 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19476478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).