(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol

C15H20N4O3S — CID 98773201

IUPAC(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc([C@H]2CCCN2C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C15H20N4O3S/c1-11-4-5-15(23-11)14-3-2-6-17(14)9-13(20)10-18-8-12(7-16-18)19(21)22/h4-5,7-8,13-14,20H,2-3,6,9-10H2,1H3/t13-,14-/m1/s1
InChIKeyRMDHBJIHDZTSGC-ZIAGYGMSSA-N
MW336.42 g/mol
LogP2.36
Rot. Bonds6

About (2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol

(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 98773201) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is (2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID98773201
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCc1ccc([C@H]2CCCN2C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C15H20N4O3S/c1-11-4-5-15(23-11)14-3-2-6-17(14)9-13(20)10-18-8-12(7-16-18)19(21)22/h4-5,7-8,13-14,20H,2-3,6,9-10H2,1H3/t13-,14-/m1/s1
InChIKeyRMDHBJIHDZTSGC-ZIAGYGMSSA-N
XLogP2.36
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.36
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

1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
CID 111476644
1-[(2-methylpropan-2-yl)oxy]-3-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]propan-2-ol
CID 111336722
2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 86953336
(2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol
CID 100838500
1-(4-nitropyrazol-1-yl)-3-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 111488205
1-(6-methyl-2,3-dihydroindol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111496299
1-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 154793764
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488240
1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60897516
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 98773201) is (2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol is Cc1ccc([C@H]2CCCN2C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)s1.
What is the InChIKey of (2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is RMDHBJIHDZTSGC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-11-4-5-15(23-11)14-3-2-6-17(14)9-13(20)10-18-8-12(7-16-18)19(21)22/h4-5,7-8,13-14,20H,2-3,6,9-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 336.42 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 98773201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).