(1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine

C12H14ClN3 — CID 63369287

IUPAC(1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine
SMILESCc1cnn(-c2ccc([C@@H](C)N)cc2Cl)c1
InChIInChI=1S/C12H14ClN3/c1-8-6-15-16(7-8)12-4-3-10(9(2)14)5-11(12)13/h3-7,9H,14H2,1-2H3/t9-/m1/s1
InChIKeyPUWYNWNEUZVDAQ-SECBINFHSA-N
MW235.72 g/mol
LogP2.85
Rot. Bonds2

About (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine

(1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine (PubChem CID 63369287) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine
PubChem CID63369287
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name(1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine
SMILESCc1cnn(-c2ccc([C@@H](C)N)cc2Cl)c1
InChIInChI=1S/C12H14ClN3/c1-8-6-15-16(7-8)12-4-3-10(9(2)14)5-11(12)13/h3-7,9H,14H2,1-2H3/t9-/m1/s1
InChIKeyPUWYNWNEUZVDAQ-SECBINFHSA-N
XLogP2.85
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine (CID 63369287) is (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine is Cc1cnn(-c2ccc([C@@H](C)N)cc2Cl)c1.
What is the InChIKey of (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine?
The InChIKey is PUWYNWNEUZVDAQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-8-6-15-16(7-8)12-4-3-10(9(2)14)5-11(12)13/h3-7,9H,14H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine?
(1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine has a molecular weight of 235.72 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 63369287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).