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

C17H17FN6O3 — CID 19410012

IUPACN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN6O3/c1-12-16(24(26)27)11-22(21-12)7-6-17(25)20-15-8-19-23(10-15)9-13-2-4-14(18)5-3-13/h2-5,8,10-11H,6-7,9H2,1H3,(H,20,25)
InChIKeyQMUSYTDHURKKPM-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.51
Rot. Bonds7

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

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19410012) has the molecular formula C17H17FN6O3 and a molecular weight of 372.36 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19410012
Molecular FormulaC17H17FN6O3
Molecular Weight372.36 g/mol
Exact Mass372.13
IUPAC NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN6O3/c1-12-16(24(26)27)11-22(21-12)7-6-17(25)20-15-8-19-23(10-15)9-13-2-4-14(18)5-3-13/h2-5,8,10-11H,6-7,9H2,1H3,(H,20,25)
InChIKeyQMUSYTDHURKKPM-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-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539828
3-(3-methyl-4-nitropyrazol-1-yl)-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19539860
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1223643
3-(4-chloropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19410011
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19567995
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539977
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19403924
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541860

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide (CID 19410012) is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is QMUSYTDHURKKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O3/c1-12-16(24(26)27)11-22(21-12)7-6-17(25)20-15-8-19-23(10-15)9-13-2-4-14(18)5-3-13/h2-5,8,10-11H,6-7,9H2,1H3,(H,20,25).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide?
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-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-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19410012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).