N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide

C12H14Cl2N6O3 — CID 19516128

IUPACN-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CCCNC(=O)Cn2cc([N+](=O)[O-])cn2)c(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N6O3/c1-8-11(13)12(14)19(17-8)4-2-3-15-10(21)7-18-6-9(5-16-18)20(22)23/h5-6H,2-4,7H2,1H3,(H,15,21)
InChIKeyALIXGIVLIJGXQV-UHFFFAOYSA-N
MW361.19 g/mol
LogP1.81
Rot. Bonds7

About N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19516128) has the molecular formula C12H14Cl2N6O3 and a molecular weight of 361.19 g/mol. Its IUPAC name is N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19516128
Molecular FormulaC12H14Cl2N6O3
Molecular Weight361.19 g/mol
Exact Mass360.05
IUPAC NameN-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CCCNC(=O)Cn2cc([N+](=O)[O-])cn2)c(Cl)c1Cl
InChIInChI=1S/C12H14Cl2N6O3/c1-8-11(13)12(14)19(17-8)4-2-3-15-10(21)7-18-6-9(5-16-18)20(22)23/h5-6H,2-4,7H2,1H3,(H,15,21)
InChIKeyALIXGIVLIJGXQV-UHFFFAOYSA-N
XLogP1.81
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloropyrazol-1-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]acetamide
CID 19525075
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516064
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(3-methoxy-4-nitropyrazol-1-yl)acetamide
CID 19516434
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281768
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557958
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515769
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529471
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521341
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19327986

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 19516128) is N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide is Cc1nn(CCCNC(=O)Cn2cc([N+](=O)[O-])cn2)c(Cl)c1Cl.
What is the InChIKey of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is ALIXGIVLIJGXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N6O3/c1-8-11(13)12(14)19(17-8)4-2-3-15-10(21)7-18-6-9(5-16-18)20(22)23/h5-6H,2-4,7H2,1H3,(H,15,21).
What are the key properties of N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 361.19 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19516128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).