(2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine

C20H21ClN4 — CID 123531700

IUPAC(2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN([C@@H](CN)c1ccccc1)C2
InChIInChI=1S/C20H21ClN4/c1-24-20(18(21)11-23-24)15-7-8-16-12-25(13-17(16)9-15)19(10-22)14-5-3-2-4-6-14/h2-9,11,19H,10,12-13,22H2,1H3/t19-/m0/s1
InChIKeyIKSQIGKJBOFVLE-IBGZPJMESA-N
MW352.87 g/mol
LogP3.76
Rot. Bonds4

About (2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine

(2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine (PubChem CID 123531700) has the molecular formula C20H21ClN4 and a molecular weight of 352.87 g/mol. Its IUPAC name is (2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine
PubChem CID123531700
Molecular FormulaC20H21ClN4
Molecular Weight352.87 g/mol
Exact Mass352.15
IUPAC Name(2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN([C@@H](CN)c1ccccc1)C2
InChIInChI=1S/C20H21ClN4/c1-24-20(18(21)11-23-24)15-7-8-16-12-25(13-17(16)9-15)19(10-22)14-5-3-2-4-6-14/h2-9,11,19H,10,12-13,22H2,1H3/t19-/m0/s1
InChIKeyIKSQIGKJBOFVLE-IBGZPJMESA-N
XLogP3.76
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine?
The IUPAC name of (2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine (CID 123531700) is (2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine.
What is the SMILES notation for (2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine?
The canonical SMILES for (2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine is Cn1ncc(Cl)c1-c1ccc2c(c1)CN([C@@H](CN)c1ccccc1)C2.
What is the InChIKey of (2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine?
The InChIKey is IKSQIGKJBOFVLE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21ClN4/c1-24-20(18(21)11-23-24)15-7-8-16-12-25(13-17(16)9-15)19(10-22)14-5-3-2-4-6-14/h2-9,11,19H,10,12-13,22H2,1H3/t19-/m0/s1.
What are the key properties of (2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine?
(2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine has a molecular weight of 352.87 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(4-chloro-1-methylpyrazol-5-yl)-1,3-dihydroisoindol-2-yl]-2-phenylethanamine is sourced from PubChem (CID 123531700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).