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

C18H19ClN6O3 — CID 19557862

IUPACN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN6O3/c1-12-18(25(27)28)13(2)24(21-12)9-7-17(26)20-16-6-8-23(22-16)11-14-4-3-5-15(19)10-14/h3-6,8,10H,7,9,11H2,1-2H3,(H,20,22,26)
InChIKeyVPXWTJKCBPVUIK-UHFFFAOYSA-N
MW402.84 g/mol
LogP3.34
Rot. Bonds7

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

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19557862) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19557862
Molecular FormulaC18H19ClN6O3
Molecular Weight402.84 g/mol
Exact Mass402.12
IUPAC NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN6O3/c1-12-18(25(27)28)13(2)24(21-12)9-7-17(26)20-16-6-8-23(22-16)11-14-4-3-5-15(19)10-14/h3-6,8,10H,7,9,11H2,1-2H3,(H,20,22,26)
InChIKeyVPXWTJKCBPVUIK-UHFFFAOYSA-N
XLogP3.34
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 53.34
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-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557865
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19557874
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19283781
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 19403098
N-(4-chloro-2-hydroxyphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 167904761
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-phenylpropanamide
CID 19403070
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19406942
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19520712
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411503

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 19557862) is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is VPXWTJKCBPVUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c1-12-18(25(27)28)13(2)24(21-12)9-7-17(26)20-16-6-8-23(22-16)11-14-4-3-5-15(19)10-14/h3-6,8,10H,7,9,11H2,1-2H3,(H,20,22,26).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 402.84 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19557862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).