N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C17H16FN5O2 — CID 97213858

IUPACN-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(N[C@@H](c2ccc(F)cc2)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C17H16FN5O2/c1-11-16(23(24)25)17(22(2)21-11)20-15(14-5-3-4-10-19-14)12-6-8-13(18)9-7-12/h3-10,15,20H,1-2H3/t15-/m0/s1
InChIKeyZTJHIJARIDLNLR-HNNXBMFYSA-N
MW341.35 g/mol
LogP3.37
Rot. Bonds5

About N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 97213858) has the molecular formula C17H16FN5O2 and a molecular weight of 341.35 g/mol. Its IUPAC name is N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID97213858
Molecular FormulaC17H16FN5O2
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC NameN-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(N[C@@H](c2ccc(F)cc2)c2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C17H16FN5O2/c1-11-16(23(24)25)17(22(2)21-11)20-15(14-5-3-4-10-19-14)12-6-8-13(18)9-7-12/h3-10,15,20H,1-2H3/t15-/m0/s1
InChIKeyZTJHIJARIDLNLR-HNNXBMFYSA-N
XLogP3.37
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 47037655
(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 94664973
1,3-dimethyl-4-nitro-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrazol-5-amine
CID 133307279
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 114382971
N-[2-(4-fluorophenyl)cyclopentyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133353681
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-1-(4-phenylphenyl)ethanol
CID 133477133
4-fluoro-2-methyl-N-[phenyl(pyridin-2-yl)methyl]aniline
CID 43825795
1,3-dimethyl-4-nitro-N-pyrrol-1-ylpyrazol-5-amine
CID 79107523
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284409
(2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide
CID 95772526

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 97213858) is N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(N[C@@H](c2ccc(F)cc2)c2ccccn2)c1[N+](=O)[O-].
What is the InChIKey of N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is ZTJHIJARIDLNLR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16FN5O2/c1-11-16(23(24)25)17(22(2)21-11)20-15(14-5-3-4-10-19-14)12-6-8-13(18)9-7-12/h3-10,15,20H,1-2H3/t15-/m0/s1.
What are the key properties of N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 341.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 97213858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).