1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C14H25N5O3 — CID 111488240

IUPAC1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCN1CCCC(CN(C)CC(O)Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C14H25N5O3/c1-16-5-3-4-12(7-16)8-17(2)10-14(20)11-18-9-13(6-15-18)19(21)22/h6,9,12,14,20H,3-5,7-8,10-11H2,1-2H3
InChIKeyQMYFTYLABOJWKZ-UHFFFAOYSA-N
MW311.39 g/mol
LogP0.43
Rot. Bonds7

About 1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111488240) has the molecular formula C14H25N5O3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111488240
Molecular FormulaC14H25N5O3
Molecular Weight311.39 g/mol
Exact Mass311.20
IUPAC Name1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCN1CCCC(CN(C)CC(O)Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C14H25N5O3/c1-16-5-3-4-12(7-16)8-17(2)10-14(20)11-18-9-13(6-15-18)19(21)22/h6,9,12,14,20H,3-5,7-8,10-11H2,1-2H3
InChIKeyQMYFTYLABOJWKZ-UHFFFAOYSA-N
XLogP0.43
TPSA87.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.43
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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Frequently Asked Questions

What is the IUPAC name of 1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111488240) is 1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is CN1CCCC(CN(C)CC(O)Cn2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is QMYFTYLABOJWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3/c1-16-5-3-4-12(7-16)8-17(2)10-14(20)11-18-9-13(6-15-18)19(21)22/h6,9,12,14,20H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of 1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 311.39 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111488240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).