1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol

C17H21FN4O3 — CID 111488985

IUPAC1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC1CC(c2cccc(F)c2)N(CC(O)Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H21FN4O3/c1-12-5-17(13-3-2-4-14(18)6-13)20(8-12)10-16(23)11-21-9-15(7-19-21)22(24)25/h2-4,6-7,9,12,16-17,23H,5,8,10-11H2,1H3
InChIKeyKWXIJOVVCKPDSZ-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.37
Rot. Bonds6

About 1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111488985) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111488985
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC1CC(c2cccc(F)c2)N(CC(O)Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C17H21FN4O3/c1-12-5-17(13-3-2-4-14(18)6-13)20(8-12)10-16(23)11-21-9-15(7-19-21)22(24)25/h2-4,6-7,9,12,16-17,23H,5,8,10-11H2,1H3
InChIKeyKWXIJOVVCKPDSZ-UHFFFAOYSA-N
XLogP2.37
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.37
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'}

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Related Compounds

1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
CID 111476644
2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-nitropyridine
CID 153404148
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
(2R)-1-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98775320
1-(2,6-difluorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 109411760
1-[(3-methylcyclopentyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 114545822
(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98773201
1-(2-fluoro-3-methylphenoxy)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 110017832
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111497101
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111750633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111488985) is 1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol is CC1CC(c2cccc(F)c2)N(CC(O)Cn2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is KWXIJOVVCKPDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-12-5-17(13-3-2-4-14(18)6-13)20(8-12)10-16(23)11-21-9-15(7-19-21)22(24)25/h2-4,6-7,9,12,16-17,23H,5,8,10-11H2,1H3.
What are the key properties of 1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 348.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111488985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).