(3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol

C18H18ClN5O — CID 156866137

IUPAC(3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCn1cc(-c2nc(-c3ccc(Cl)cc3)cc(N3CC[C@@H](O)C3)n2)cn1
InChIInChI=1S/C18H18ClN5O/c1-23-10-13(9-20-23)18-21-16(12-2-4-14(19)5-3-12)8-17(22-18)24-7-6-15(25)11-24/h2-5,8-10,15,25H,6-7,11H2,1H3/t15-/m1/s1
InChIKeyMDAXNHAYQAWOJW-OAHLLOKOSA-N
MW355.83 g/mol
LogP2.77
Rot. Bonds3

About (3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol

(3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 156866137) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is (3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID156866137
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name(3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol
SMILESCn1cc(-c2nc(-c3ccc(Cl)cc3)cc(N3CC[C@@H](O)C3)n2)cn1
InChIInChI=1S/C18H18ClN5O/c1-23-10-13(9-20-23)18-21-16(12-2-4-14(19)5-3-12)8-17(22-18)24-7-6-15(25)11-24/h2-5,8-10,15,25H,6-7,11H2,1H3/t15-/m1/s1
InChIKeyMDAXNHAYQAWOJW-OAHLLOKOSA-N
XLogP2.77
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol (CID 156866137) is (3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol is Cn1cc(-c2nc(-c3ccc(Cl)cc3)cc(N3CC[C@@H](O)C3)n2)cn1.
What is the InChIKey of (3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is MDAXNHAYQAWOJW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-23-10-13(9-20-23)18-21-16(12-2-4-14(19)5-3-12)8-17(22-18)24-7-6-15(25)11-24/h2-5,8-10,15,25H,6-7,11H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol?
(3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 355.83 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 156866137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).