5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine

C12H18ClFN4O — CID 167326640

IUPAC5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine
SMILESCC1(N2CC[C@@H](n3ncc(N)c3Cl)[C@H](F)C2)COC1
InChIInChI=1S/C12H18ClFN4O/c1-12(6-19-7-12)17-3-2-10(8(14)5-17)18-11(13)9(15)4-16-18/h4,8,10H,2-3,5-7,15H2,1H3/t8-,10-/m1/s1
InChIKeyKVHHVLZHQQNBBM-PSASIEDQSA-N
MW288.75 g/mol
LogP1.49
Rot. Bonds2

About 5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine

5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine (PubChem CID 167326640) has the molecular formula C12H18ClFN4O and a molecular weight of 288.75 g/mol. Its IUPAC name is 5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine.

Molecular Properties

Compound Name5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine
PubChem CID167326640
Molecular FormulaC12H18ClFN4O
Molecular Weight288.75 g/mol
Exact Mass288.12
IUPAC Name5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine
SMILESCC1(N2CC[C@@H](n3ncc(N)c3Cl)[C@H](F)C2)COC1
InChIInChI=1S/C12H18ClFN4O/c1-12(6-19-7-12)17-3-2-10(8(14)5-17)18-11(13)9(15)4-16-18/h4,8,10H,2-3,5-7,15H2,1H3/t8-,10-/m1/s1
InChIKeyKVHHVLZHQQNBBM-PSASIEDQSA-N
XLogP1.49
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine?
The IUPAC name of 5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine (CID 167326640) is 5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine.
What is the SMILES notation for 5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine?
The canonical SMILES for 5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine is CC1(N2CC[C@@H](n3ncc(N)c3Cl)[C@H](F)C2)COC1.
What is the InChIKey of 5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine?
The InChIKey is KVHHVLZHQQNBBM-PSASIEDQSA-N. The full InChI is InChI=1S/C12H18ClFN4O/c1-12(6-19-7-12)17-3-2-10(8(14)5-17)18-11(13)9(15)4-16-18/h4,8,10H,2-3,5-7,15H2,1H3/t8-,10-/m1/s1.
What are the key properties of 5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine?
5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine has a molecular weight of 288.75 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3R,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]pyrazol-4-amine is sourced from PubChem (CID 167326640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).