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

C17H17FN6O4 — CID 19558197

IUPACN-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(CCC(=O)Nc2ccn(Cc3cccc(F)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN6O4/c1-28-17-14(24(26)27)11-23(21-17)8-6-16(25)19-15-5-7-22(20-15)10-12-3-2-4-13(18)9-12/h2-5,7,9,11H,6,8,10H2,1H3,(H,19,20,25)
InChIKeyIXLHQFZHKPOGAZ-UHFFFAOYSA-N
MW388.36 g/mol
LogP2.21
Rot. Bonds8

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

N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19558197) has the molecular formula C17H17FN6O4 and a molecular weight of 388.36 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19558197
Molecular FormulaC17H17FN6O4
Molecular Weight388.36 g/mol
Exact Mass388.13
IUPAC NameN-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(CCC(=O)Nc2ccn(Cc3cccc(F)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN6O4/c1-28-17-14(24(26)27)11-23(21-17)8-6-16(25)19-15-5-7-22(20-15)10-12-3-2-4-13(18)9-12/h2-5,7,9,11H,6,8,10H2,1H3,(H,19,20,25)
InChIKeyIXLHQFZHKPOGAZ-UHFFFAOYSA-N
XLogP2.21
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.21
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

3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565719
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550032
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19404982
3-(4-chloropyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19539633
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558144
3-(3-methoxy-4-nitropyrazol-1-yl)propanehydrazide
CID 7018447
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581
N-(2-hydroxy-5-nitrophenyl)-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558283
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563692
3-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 19558098
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539875
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19516676

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19558197) is N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(CCC(=O)Nc2ccn(Cc3cccc(F)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is IXLHQFZHKPOGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O4/c1-28-17-14(24(26)27)11-23(21-17)8-6-16(25)19-15-5-7-22(20-15)10-12-3-2-4-13(18)9-12/h2-5,7,9,11H,6,8,10H2,1H3,(H,19,20,25).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 388.36 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19558197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).