1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole

C8H13FN2O — CID 134462774

IUPAC1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole
SMILESCO[C@H](CF)CCn1cccn1
InChIInChI=1S/C8H13FN2O/c1-12-8(7-9)3-6-11-5-2-4-10-11/h2,4-5,8H,3,6-7H2,1H3/t8-/m0/s1
InChIKeyCNVRHSQHAMNDJG-QMMMGPOBSA-N
MW172.20 g/mol
LogP1.26
Rot. Bonds5

About 1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole

1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole (PubChem CID 134462774) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is 1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole.

Molecular Properties

Compound Name1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole
PubChem CID134462774
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole
SMILESCO[C@H](CF)CCn1cccn1
InChIInChI=1S/C8H13FN2O/c1-12-8(7-9)3-6-11-5-2-4-10-11/h2,4-5,8H,3,6-7H2,1H3/t8-/m0/s1
InChIKeyCNVRHSQHAMNDJG-QMMMGPOBSA-N
XLogP1.26
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-methoxy-4-pyrazol-1-ylbutan-2-ol
CID 134462752
1-pyrazol-1-ylpentan-3-amine
CID 130305339
1-(4-fluorobutyl)pyrazole
CID 89149244
methyl 2-(propan-2-ylamino)-4-pyrazol-1-ylbutanoate
CID 63040313
4-amino-3-methoxy-N-(3-pyrazol-1-ylpropyl)butanamide
CID 103156610
3-methoxy-N-(3-pyrazol-1-ylpropyl)butan-2-amine
CID 115708657
4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
CID 122436278
(2S)-2-(4-pyrazol-1-ylbutan-2-ylamino)propan-1-ol
CID 103952125
(2R)-1-(4-pyrazol-1-ylbutan-2-ylamino)propan-2-ol
CID 103952260
N-(2-pyrazol-1-ylethyl)heptan-4-amine
CID 61460010
N-(cyclobutylmethyl)-4-pyrazol-1-ylbutan-2-amine
CID 115977534
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
CID 103159909

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole?
The IUPAC name of 1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole (CID 134462774) is 1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole.
What is the SMILES notation for 1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole?
The canonical SMILES for 1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole is CO[C@H](CF)CCn1cccn1.
What is the InChIKey of 1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole?
The InChIKey is CNVRHSQHAMNDJG-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13FN2O/c1-12-8(7-9)3-6-11-5-2-4-10-11/h2,4-5,8H,3,6-7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole?
1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole has a molecular weight of 172.20 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-fluoro-3-methoxybutyl]pyrazole is sourced from PubChem (CID 134462774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).