(2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol

C16H27N5O3 — CID 100838500

IUPAC(2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC[C@@H](N3CCCCC3)C2)c1
InChIInChI=1S/C16H27N5O3/c22-16(13-20-11-15(9-17-20)21(23)24)12-18-6-4-5-14(10-18)19-7-2-1-3-8-19/h9,11,14,16,22H,1-8,10,12-13H2/t14-,16+/m1/s1
InChIKeyWSXZXPLZLUFSQB-ZBFHGGJFSA-N
MW337.42 g/mol
LogP1.10
Rot. Bonds6

About (2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol

(2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol (PubChem CID 100838500) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol
PubChem CID100838500
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name(2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC[C@@H](N3CCCCC3)C2)c1
InChIInChI=1S/C16H27N5O3/c22-16(13-20-11-15(9-17-20)21(23)24)12-18-6-4-5-14(10-18)19-7-2-1-3-8-19/h9,11,14,16,22H,1-8,10,12-13H2/t14-,16+/m1/s1
InChIKeyWSXZXPLZLUFSQB-ZBFHGGJFSA-N
XLogP1.10
TPSA87.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.10
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-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 111488205
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488278
1-(cyclooctylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60897516
1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
CID 111476644
1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111565334
(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 97010459
1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488240
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
(2R)-1-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 98773201
1-(4-aminopyrazol-1-yl)-3-(4-cyclopentylpiperazin-1-yl)propan-2-ol
CID 62368592
1-(4-nitropyrazol-1-yl)-3-(4-thiophen-2-ylpiperazin-1-yl)propan-2-ol
CID 71854303
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol (CID 100838500) is (2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol is O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC[C@@H](N3CCCCC3)C2)c1.
What is the InChIKey of (2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol?
The InChIKey is WSXZXPLZLUFSQB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H27N5O3/c22-16(13-20-11-15(9-17-20)21(23)24)12-18-6-4-5-14(10-18)19-7-2-1-3-8-19/h9,11,14,16,22H,1-8,10,12-13H2/t14-,16+/m1/s1.
What are the key properties of (2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol?
(2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol has a molecular weight of 337.42 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol is sourced from PubChem (CID 100838500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).