1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol

C13H23ClN2O2 — CID 105107429

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol
SMILESCCCOCCC(O)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C13H23ClN2O2/c1-4-7-18-8-6-11(17)9-12-13(14)10(3)15-16(12)5-2/h11,17H,4-9H2,1-3H3
InChIKeyYZFNTPHYOPFSKB-UHFFFAOYSA-N
MW274.79 g/mol
LogP2.58
Rot. Bonds8

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol (PubChem CID 105107429) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol
PubChem CID105107429
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol
SMILESCCCOCCC(O)Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C13H23ClN2O2/c1-4-7-18-8-6-11(17)9-12-13(14)10(3)15-16(12)5-2/h11,17H,4-9H2,1-3H3
InChIKeyYZFNTPHYOPFSKB-UHFFFAOYSA-N
XLogP2.58
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)decan-2-ol
CID 115813367
[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propoxypropan-2-yl]hydrazine
CID 105209898
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-cyclohexylbutan-2-ol
CID 115813336
[1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103151695
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)hexan-2-amine
CID 79411894
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]pentan-2-ol
CID 113495772
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]butan-1-ol
CID 66060491
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149566
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
CID 83139088
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-amine
CID 79495382
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dimethylfuran-3-yl)ethanol
CID 115813255
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-ethyl-4-propoxybutan-2-amine
CID 105158790

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol (CID 105107429) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol is CCCOCCC(O)Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol?
The InChIKey is YZFNTPHYOPFSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O2/c1-4-7-18-8-6-11(17)9-12-13(14)10(3)15-16(12)5-2/h11,17H,4-9H2,1-3H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol has a molecular weight of 274.79 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-propoxybutan-2-ol is sourced from PubChem (CID 105107429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).