N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C17H15Cl3N6O4 — CID 19558144

IUPACN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(CCC(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15Cl3N6O4/c1-30-17-14(26(28)29)9-24(23-17)5-4-15(27)21-16-13(20)8-25(22-16)7-10-2-3-11(18)12(19)6-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,22,27)
InChIKeyHZCGFOZWUHQVDQ-UHFFFAOYSA-N
MW473.70 g/mol
LogP4.03
Rot. Bonds8

About N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide

N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19558144) has the molecular formula C17H15Cl3N6O4 and a molecular weight of 473.70 g/mol. Its IUPAC name is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19558144
Molecular FormulaC17H15Cl3N6O4
Molecular Weight473.70 g/mol
Exact Mass472.02
IUPAC NameN-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(CCC(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15Cl3N6O4/c1-30-17-14(26(28)29)9-24(23-17)5-4-15(27)21-16-13(20)8-25(22-16)7-10-2-3-11(18)12(19)6-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,22,27)
InChIKeyHZCGFOZWUHQVDQ-UHFFFAOYSA-N
XLogP4.03
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.70
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558283
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558197
3-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 19558098
3-(3-methoxy-4-nitropyrazol-1-yl)propanehydrazide
CID 7018447
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565700
N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558273
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474899
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19409123
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19557989
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539879
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551695
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558234

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19558144) is N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(CCC(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is HZCGFOZWUHQVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3N6O4/c1-30-17-14(26(28)29)9-24(23-17)5-4-15(27)21-16-13(20)8-25(22-16)7-10-2-3-11(18)12(19)6-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,22,27).
What are the key properties of N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 473.70 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19558144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).