4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one

C17H14ClF3N4O2 — CID 137310131

IUPAC4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-n2cc([C@@](C)(O)c3ccc(C(F)(F)F)cc3Cl)cn2)cc(=O)[nH]1
InChIInChI=1S/C17H14ClF3N4O2/c1-9-23-14(6-15(26)24-9)25-8-11(7-22-25)16(2,27)12-4-3-10(5-13(12)18)17(19,20)21/h3-8,27H,1-2H3,(H,23,24,26)/t16-/m1/s1
InChIKeyMTUIJSDMUVXCLX-MRXNPFEDSA-N
MW398.77 g/mol
LogP3.19
Rot. Bonds3

About 4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one

4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137310131) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is 4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137310131
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC Name4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-n2cc([C@@](C)(O)c3ccc(C(F)(F)F)cc3Cl)cn2)cc(=O)[nH]1
InChIInChI=1S/C17H14ClF3N4O2/c1-9-23-14(6-15(26)24-9)25-8-11(7-22-25)16(2,27)12-4-3-10(5-13(12)18)17(19,20)21/h3-8,27H,1-2H3,(H,23,24,26)/t16-/m1/s1
InChIKeyMTUIJSDMUVXCLX-MRXNPFEDSA-N
XLogP3.19
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (CID 137310131) is 4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-n2cc([C@@](C)(O)c3ccc(C(F)(F)F)cc3Cl)cn2)cc(=O)[nH]1.
What is the InChIKey of 4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is MTUIJSDMUVXCLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c1-9-23-14(6-15(26)24-9)25-8-11(7-22-25)16(2,27)12-4-3-10(5-13(12)18)17(19,20)21/h3-8,27H,1-2H3,(H,23,24,26)/t16-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 398.77 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137310131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).