[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone

C14H20FN3O2 — CID 128988499

IUPAC[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCCC2)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C14H20FN3O2/c15-9-6-10(8-19)18(7-9)14(20)13-11-4-2-1-3-5-12(11)16-17-13/h9-10,19H,1-8H2,(H,16,17)/t9-,10-/m0/s1
InChIKeyKRERHRHRKVFURL-UWVGGRQHSA-N
MW281.33 g/mol
LogP1.22
Rot. Bonds2

About [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone

[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone (PubChem CID 128988499) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
PubChem CID128988499
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCCC2)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C14H20FN3O2/c15-9-6-10(8-19)18(7-9)14(20)13-11-4-2-1-3-5-12(11)16-17-13/h9-10,19H,1-8H2,(H,16,17)/t9-,10-/m0/s1
InChIKeyKRERHRHRKVFURL-UWVGGRQHSA-N
XLogP1.22
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone (CID 128988499) is [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CCCCC2)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
The InChIKey is KRERHRHRKVFURL-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20FN3O2/c15-9-6-10(8-19)18(7-9)14(20)13-11-4-2-1-3-5-12(11)16-17-13/h9-10,19H,1-8H2,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone has a molecular weight of 281.33 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 128988499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).