4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole

C13H21BrN2O2 — CID 114018958

IUPAC4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole
SMILESCCCOC1C(Br)CC1Oc1cnn(CCC)c1
InChIInChI=1S/C13H21BrN2O2/c1-3-5-16-9-10(8-15-16)18-12-7-11(14)13(12)17-6-4-2/h8-9,11-13H,3-7H2,1-2H3
InChIKeyDHUJQUYQPKZZBQ-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.00
Rot. Bonds7

About 4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole

4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole (PubChem CID 114018958) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole.

Molecular Properties

Compound Name4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole
PubChem CID114018958
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole
SMILESCCCOC1C(Br)CC1Oc1cnn(CCC)c1
InChIInChI=1S/C13H21BrN2O2/c1-3-5-16-9-10(8-15-16)18-12-7-11(14)13(12)17-6-4-2/h8-9,11-13H,3-7H2,1-2H3
InChIKeyDHUJQUYQPKZZBQ-UHFFFAOYSA-N
XLogP3.00
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(1-ethylpyrazol-4-yl)oxy-2-propoxycyclobutan-1-amine
CID 107943876
4-propoxy-1-propylpyrazole
CID 116805185
2-(3-bromo-2-propoxycyclobutyl)oxynaphthalene
CID 107942742
3-(1-propan-2-ylpyrazol-4-yl)oxy-2-propoxycyclobutan-1-ol
CID 107942647
N-(cyclopropylmethyl)-2-(1-propylpyrazol-4-yl)oxyethanamine
CID 116803867
N,N-dimethyl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 114526853
6-(1-propylpyrazol-4-yl)oxyhexan-1-ol
CID 107705463
N-[3-(1-propylpyrazol-4-yl)oxypropyl]cyclohexanamine
CID 116803809
4-[(Z)-2,3-dichloroprop-2-enoxy]-1-propylpyrazole
CID 116804883
2-(1-propylpyrazol-4-yl)oxyacetonitrile
CID 116805140
4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-1-propylpyrazole
CID 116805130
3-bromo-5-(1-propylpyrazol-4-yl)oxypyridine
CID 116801056

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole?
The IUPAC name of 4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole (CID 114018958) is 4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole.
What is the SMILES notation for 4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole?
The canonical SMILES for 4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole is CCCOC1C(Br)CC1Oc1cnn(CCC)c1.
What is the InChIKey of 4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole?
The InChIKey is DHUJQUYQPKZZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-3-5-16-9-10(8-15-16)18-12-7-11(14)13(12)17-6-4-2/h8-9,11-13H,3-7H2,1-2H3.
What are the key properties of 4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole?
4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole has a molecular weight of 317.23 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-propoxycyclobutyl)oxy-1-propylpyrazole is sourced from PubChem (CID 114018958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).