(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

C14H16F3N5O — CID 135120655

IUPAC(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2O)n[nH]1
InChIInChI=1S/C14H16F3N5O/c1-8-4-10(21-20-8)5-9-6-22(7-11(9)23)13-18-3-2-12(19-13)14(15,16)17/h2-4,9,11,23H,5-7H2,1H3,(H,20,21)/t9-,11-/m1/s1
InChIKeyWOIDXVJPQXPLKT-MWLCHTKSSA-N
MW327.31 g/mol
LogP1.57
Rot. Bonds3

About (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 135120655) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID135120655
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCc1cc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2O)n[nH]1
InChIInChI=1S/C14H16F3N5O/c1-8-4-10(21-20-8)5-9-6-22(7-11(9)23)13-18-3-2-12(19-13)14(15,16)17/h2-4,9,11,23H,5-7H2,1H3,(H,20,21)/t9-,11-/m1/s1
InChIKeyWOIDXVJPQXPLKT-MWLCHTKSSA-N
XLogP1.57
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 135120655) is (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@H]2O)n[nH]1.
What is the InChIKey of (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is WOIDXVJPQXPLKT-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-8-4-10(21-20-8)5-9-6-22(7-11(9)23)13-18-3-2-12(19-13)14(15,16)17/h2-4,9,11,23H,5-7H2,1H3,(H,20,21)/t9-,11-/m1/s1.
What are the key properties of (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 327.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 135120655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).