N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C17H17FN6O3 — CID 19541860

IUPACN-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C17H17FN6O3/c1-12-7-16(24(26)27)21-23(12)6-5-17(25)20-15-9-19-22(11-15)10-13-3-2-4-14(18)8-13/h2-4,7-9,11H,5-6,10H2,1H3,(H,20,25)
InChIKeyJPZWALZHIALWEK-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.51
Rot. Bonds7

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

N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19541860) has the molecular formula C17H17FN6O3 and a molecular weight of 372.36 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19541860
Molecular FormulaC17H17FN6O3
Molecular Weight372.36 g/mol
Exact Mass372.13
IUPAC NameN-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C17H17FN6O3/c1-12-7-16(24(26)27)21-23(12)6-5-17(25)20-15-9-19-22(11-15)10-13-3-2-4-14(18)8-13/h2-4,7-9,11H,5-6,10H2,1H3,(H,20,25)
InChIKeyJPZWALZHIALWEK-UHFFFAOYSA-N
XLogP2.51
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.51
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-methoxyphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541833
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19395579
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581
2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492261
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519217
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526559
2-(5-methyl-3-nitropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]acetamide
CID 19521281
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565937
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19410012
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19584119
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
1-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19262297

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19541860) is N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1CCC(=O)Nc1cnn(Cc2cccc(F)c2)c1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is JPZWALZHIALWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3/c1-12-7-16(24(26)27)21-23(12)6-5-17(25)20-15-9-19-22(11-15)10-13-3-2-4-14(18)8-13/h2-4,7-9,11H,5-6,10H2,1H3,(H,20,25).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 372.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19541860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).