(1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine

C15H21N3 — CID 81351580

IUPAC(1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine
SMILESCc1nn(C)cc1C(C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C15H21N3/c1-11(14-8-6-5-7-9-14)16-12(2)15-10-18(4)17-13(15)3/h5-12,16H,1-4H3/t11-,12?/m0/s1
InChIKeyNLBDEDVEDUMKIS-PXYINDEMSA-N
MW243.35 g/mol
LogP3.14
Rot. Bonds4

About (1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine

(1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine (PubChem CID 81351580) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine
PubChem CID81351580
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name(1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine
SMILESCc1nn(C)cc1C(C)N[C@@H](C)c1ccccc1
InChIInChI=1S/C15H21N3/c1-11(14-8-6-5-7-9-14)16-12(2)15-10-18(4)17-13(15)3/h5-12,16H,1-4H3/t11-,12?/m0/s1
InChIKeyNLBDEDVEDUMKIS-PXYINDEMSA-N
XLogP3.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine (CID 81351580) is (1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine is Cc1nn(C)cc1C(C)N[C@@H](C)c1ccccc1.
What is the InChIKey of (1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine?
The InChIKey is NLBDEDVEDUMKIS-PXYINDEMSA-N. The full InChI is InChI=1S/C15H21N3/c1-11(14-8-6-5-7-9-14)16-12(2)15-10-18(4)17-13(15)3/h5-12,16H,1-4H3/t11-,12?/m0/s1.
What are the key properties of (1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine?
(1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine has a molecular weight of 243.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine is sourced from PubChem (CID 81351580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).