(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C14H24N4O4 — CID 97010459

IUPAC(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(C[C@H](O)CN(CCO)C2CCCCC2)c1
InChIInChI=1S/C14H24N4O4/c19-7-6-16(12-4-2-1-3-5-12)10-14(20)11-17-9-13(8-15-17)18(21)22/h8-9,12,14,19-20H,1-7,10-11H2/t14-/m1/s1
InChIKeyWSLHJEOSTTWBEO-CQSZACIVSA-N
MW312.37 g/mol
LogP0.78
Rot. Bonds8

About (2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol

(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 97010459) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID97010459
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1cnn(C[C@H](O)CN(CCO)C2CCCCC2)c1
InChIInChI=1S/C14H24N4O4/c19-7-6-16(12-4-2-1-3-5-12)10-14(20)11-17-9-13(8-15-17)18(21)22/h8-9,12,14,19-20H,1-7,10-11H2/t14-/m1/s1
InChIKeyWSLHJEOSTTWBEO-CQSZACIVSA-N
XLogP0.78
TPSA104.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.78
H-Bond Donors ≤ 52
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 (2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 97010459) is (2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is O=[N+]([O-])c1cnn(C[C@H](O)CN(CCO)C2CCCCC2)c1.
What is the InChIKey of (2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is WSLHJEOSTTWBEO-CQSZACIVSA-N. The full InChI is InChI=1S/C14H24N4O4/c19-7-6-16(12-4-2-1-3-5-12)10-14(20)11-17-9-13(8-15-17)18(21)22/h8-9,12,14,19-20H,1-7,10-11H2/t14-/m1/s1.
What are the key properties of (2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 312.37 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 97010459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).