[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol

C11H16F3N3O — CID 100669868

IUPAC[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(CC(F)(F)F)C[C@H]2CO)cn1
InChIInChI=1S/C11H16F3N3O/c1-16-3-8(2-15-16)10-5-17(4-9(10)6-18)7-11(12,13)14/h2-3,9-10,18H,4-7H2,1H3/t9-,10-/m0/s1
InChIKeyROCCKDZQRGQQOI-UWVGGRQHSA-N
MW263.26 g/mol
LogP0.99
Rot. Bonds3

About [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol

[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol (PubChem CID 100669868) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol
PubChem CID100669868
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(CC(F)(F)F)C[C@H]2CO)cn1
InChIInChI=1S/C11H16F3N3O/c1-16-3-8(2-15-16)10-5-17(4-9(10)6-18)7-11(12,13)14/h2-3,9-10,18H,4-7H2,1H3/t9-,10-/m0/s1
InChIKeyROCCKDZQRGQQOI-UWVGGRQHSA-N
XLogP0.99
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol (CID 100669868) is [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol is Cn1cc([C@@H]2CN(CC(F)(F)F)C[C@H]2CO)cn1.
What is the InChIKey of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol?
The InChIKey is ROCCKDZQRGQQOI-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-16-3-8(2-15-16)10-5-17(4-9(10)6-18)7-11(12,13)14/h2-3,9-10,18H,4-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol?
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol has a molecular weight of 263.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 100669868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).