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

C17H17ClN6O3 — CID 19285433

IUPACN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)Nc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C17H17ClN6O3/c1-12-10-16(24(26)27)21-23(12)9-7-17(25)19-15-6-8-22(20-15)11-13-4-2-3-5-14(13)18/h2-6,8,10H,7,9,11H2,1H3,(H,19,20,25)
InChIKeyAWWJJYBXCNHWCD-UHFFFAOYSA-N
MW388.82 g/mol
LogP3.03
Rot. Bonds7

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

N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19285433) has the molecular formula C17H17ClN6O3 and a molecular weight of 388.82 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19285433
Molecular FormulaC17H17ClN6O3
Molecular Weight388.82 g/mol
Exact Mass388.11
IUPAC NameN-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)Nc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C17H17ClN6O3/c1-12-10-16(24(26)27)21-23(12)9-7-17(25)19-15-6-8-22(20-15)11-13-4-2-3-5-14(13)18/h2-6,8,10H,7,9,11H2,1H3,(H,19,20,25)
InChIKeyAWWJJYBXCNHWCD-UHFFFAOYSA-N
XLogP3.03
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 53.03
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-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541814
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19285441
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 19585139
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521270
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541876
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19395579
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19285438
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557865
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496618
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569956
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566652
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541874

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19285433) is N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CCC(=O)Nc1ccn(Cc2ccccc2Cl)n1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is AWWJJYBXCNHWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O3/c1-12-10-16(24(26)27)21-23(12)9-7-17(25)19-15-6-8-22(20-15)11-13-4-2-3-5-14(13)18/h2-6,8,10H,7,9,11H2,1H3,(H,19,20,25).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 388.82 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19285433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).