1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

C15H19ClN4O3 — CID 111476648

IUPAC1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC(c1cccc(Cl)c1)N(C)CC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H19ClN4O3/c1-11(12-4-3-5-13(16)6-12)18(2)9-15(21)10-19-8-14(7-17-19)20(22)23/h3-8,11,15,21H,9-10H2,1-2H3
InChIKeyCPNGUUVVCUEBIG-UHFFFAOYSA-N
MW338.80 g/mol
LogP2.50
Rot. Bonds7

About 1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol

1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111476648) has the molecular formula C15H19ClN4O3 and a molecular weight of 338.80 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111476648
Molecular FormulaC15H19ClN4O3
Molecular Weight338.80 g/mol
Exact Mass338.11
IUPAC Name1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCC(c1cccc(Cl)c1)N(C)CC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H19ClN4O3/c1-11(12-4-3-5-13(16)6-12)18(2)9-15(21)10-19-8-14(7-17-19)20(22)23/h3-8,11,15,21H,9-10H2,1-2H3
InChIKeyCPNGUUVVCUEBIG-UHFFFAOYSA-N
XLogP2.50
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 97327173
1-chloro-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 112560108
1-[1-(dimethylamino)propan-2-ylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 82938606
(1R)-1-(4-chlorophenyl)-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]ethanol
CID 51672063
1-(4-tert-butyl-N-methylanilino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111487548
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
1-[ethyl-[2-hydroxy-3-(4-nitropyrazol-1-yl)propyl]amino]-2-methylpropan-2-ol
CID 111496493
1-[3-[methyl(propan-2-yl)amino]propylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 106045624
1-(3-methylbutan-2-ylamino)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 60899857
1-[(3-methyl-2-propan-2-ylbutyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102905334
1-(4-chloropyrazol-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 75432712
(2R)-1-[cyclohexyl(2-hydroxyethyl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 97010459

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111476648) is 1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is CC(c1cccc(Cl)c1)N(C)CC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is CPNGUUVVCUEBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O3/c1-11(12-4-3-5-13(16)6-12)18(2)9-15(21)10-19-8-14(7-17-19)20(22)23/h3-8,11,15,21H,9-10H2,1-2H3.
What are the key properties of 1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 338.80 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl-methylamino]-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111476648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).