N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

C17H17ClN6O3 — CID 19538873

IUPACN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ccn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C17H17ClN6O3/c1-11-8-16(24(26)27)21-23(11)12(2)17(25)19-15-6-7-22(20-15)10-13-4-3-5-14(18)9-13/h3-9,12H,10H2,1-2H3,(H,19,20,25)
InChIKeyZRBSXKZNYBQJKU-UHFFFAOYSA-N
MW388.82 g/mol
LogP3.20
Rot. Bonds6

About N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19538873) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19538873
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ccn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C17H17ClN6O3/c1-11-8-16(24(26)27)21-23(11)12(2)17(25)19-15-6-7-22(20-15)10-13-4-3-5-14(18)9-13/h3-9,12H,10H2,1-2H3,(H,19,20,25)
InChIKeyZRBSXKZNYBQJKU-UHFFFAOYSA-N
XLogP3.20
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 53.20
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

2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 19538908
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566652
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538891
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528433
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 19403098
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19406942
N-(2,6-dimethylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538729
N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538750
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propanamide
CID 19538883
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557862
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537163
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-phenylpropanamide
CID 19403070

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19538873) is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ccn(Cc2cccc(Cl)c2)n1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is ZRBSXKZNYBQJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c1-11-8-16(24(26)27)21-23(11)12(2)17(25)19-15-6-7-22(20-15)10-13-4-3-5-14(18)9-13/h3-9,12H,10H2,1-2H3,(H,19,20,25).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 388.82 g/mol, XLogP of 3.20, 6 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]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19538873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).