1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol

C15H22N6O3 — CID 111565334

IUPAC1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCn1cc(CC2CCN(CC(O)Cn3cc([N+](=O)[O-])cn3)C2)cn1
InChIInChI=1S/C15H22N6O3/c1-18-7-13(5-16-18)4-12-2-3-19(8-12)10-15(22)11-20-9-14(6-17-20)21(23)24/h5-7,9,12,15,22H,2-4,8,10-11H2,1H3
InChIKeyGWCMHXAAROSWIU-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.45
Rot. Bonds7

About 1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111565334) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111565334
Molecular FormulaC15H22N6O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCn1cc(CC2CCN(CC(O)Cn3cc([N+](=O)[O-])cn3)C2)cn1
InChIInChI=1S/C15H22N6O3/c1-18-7-13(5-16-18)4-12-2-3-19(8-12)10-15(22)11-20-9-14(6-17-20)21(23)24/h5-7,9,12,15,22H,2-4,8,10-11H2,1H3
InChIKeyGWCMHXAAROSWIU-UHFFFAOYSA-N
XLogP0.45
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
(2S)-1-(4-nitropyrazol-1-yl)-3-[(3R)-3-piperidin-1-ylpiperidin-1-yl]propan-2-ol
CID 100838500
1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111488240
2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-5-nitropyridine
CID 133341964
4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole
CID 133341896
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-(3-methoxyphenyl)-2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanol
CID 111565328
(2S)-2-[[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 100860920
(2R)-2-[[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 96524376
1-(4-nitropyrazol-1-yl)-3-(2-phenylazepan-1-yl)propan-2-ol
CID 111476644

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111565334) is 1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol is Cn1cc(CC2CCN(CC(O)Cn3cc([N+](=O)[O-])cn3)C2)cn1.
What is the InChIKey of 1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is GWCMHXAAROSWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3/c1-18-7-13(5-16-18)4-12-2-3-19(8-12)10-15(22)11-20-9-14(6-17-20)21(23)24/h5-7,9,12,15,22H,2-4,8,10-11H2,1H3.
What are the key properties of 1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 334.38 g/mol, XLogP of 0.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111565334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).