(S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol

C16H11Cl2F3N4O — CID 129463304

IUPAC(S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
SMILESCn1ncc([C@H](O)c2c(Cl)ncnc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11Cl2F3N4O/c1-25-12(8-2-4-9(5-3-8)16(19,20)21)10(6-24-25)13(26)11-14(17)22-7-23-15(11)18/h2-7,13,26H,1H3/t13-/m0/s1
InChIKeyMRWTWVUPYWMSNB-ZDUSSCGKSA-N
MW403.19 g/mol
LogP4.28
Rot. Bonds3

About (S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol

(S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol (PubChem CID 129463304) has the molecular formula C16H11Cl2F3N4O and a molecular weight of 403.19 g/mol. Its IUPAC name is (S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol.

Molecular Properties

Compound Name(S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
PubChem CID129463304
Molecular FormulaC16H11Cl2F3N4O
Molecular Weight403.19 g/mol
Exact Mass402.03
IUPAC Name(S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
SMILESCn1ncc([C@H](O)c2c(Cl)ncnc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11Cl2F3N4O/c1-25-12(8-2-4-9(5-3-8)16(19,20)21)10(6-24-25)13(26)11-14(17)22-7-23-15(11)18/h2-7,13,26H,1H3/t13-/m0/s1
InChIKeyMRWTWVUPYWMSNB-ZDUSSCGKSA-N
XLogP4.28
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol?
The IUPAC name of (S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol (CID 129463304) is (S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol.
What is the SMILES notation for (S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol?
The canonical SMILES for (S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol is Cn1ncc([C@H](O)c2c(Cl)ncnc2Cl)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol?
The InChIKey is MRWTWVUPYWMSNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H11Cl2F3N4O/c1-25-12(8-2-4-9(5-3-8)16(19,20)21)10(6-24-25)13(26)11-14(17)22-7-23-15(11)18/h2-7,13,26H,1H3/t13-/m0/s1.
What are the key properties of (S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol?
(S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol has a molecular weight of 403.19 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4,6-dichloropyrimidin-5-yl)-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol is sourced from PubChem (CID 129463304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).