N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C18H18Cl2N6O3 — CID 19557865

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18Cl2N6O3/c1-11-18(26(28)29)12(2)25(22-11)9-7-17(27)21-16-6-8-24(23-16)10-13-14(19)4-3-5-15(13)20/h3-6,8H,7,9-10H2,1-2H3,(H,21,23,27)
InChIKeyGQSSURWWSPZIGN-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.99
Rot. Bonds7

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19557865) has the molecular formula C18H18Cl2N6O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19557865
Molecular FormulaC18H18Cl2N6O3
Molecular Weight437.29 g/mol
Exact Mass436.08
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H18Cl2N6O3/c1-11-18(26(28)29)12(2)25(22-11)9-7-17(27)21-16-6-8-24(23-16)10-13-14(19)4-3-5-15(13)20/h3-6,8H,7,9-10H2,1-2H3,(H,21,23,27)
InChIKeyGQSSURWWSPZIGN-UHFFFAOYSA-N
XLogP3.99
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.99
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-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557862
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557844
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19525282
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19285441
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19283781
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19285433
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 90483055
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 19557865) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is GQSSURWWSPZIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N6O3/c1-11-18(26(28)29)12(2)25(22-11)9-7-17(27)21-16-6-8-24(23-16)10-13-14(19)4-3-5-15(13)20/h3-6,8H,7,9-10H2,1-2H3,(H,21,23,27).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 437.29 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19557865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).