1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide

C14H18N4O — CID 64780391

IUPAC1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide
SMILESC[C@H](N)c1ccc(-n2ccc(C(=O)N(C)C)n2)cc1
InChIInChI=1S/C14H18N4O/c1-10(15)11-4-6-12(7-5-11)18-9-8-13(16-18)14(19)17(2)3/h4-10H,15H2,1-3H3/t10-/m0/s1
InChIKeyFCLDVIRUBPZIBI-JTQLQIEISA-N
MW258.32 g/mol
LogP1.59
Rot. Bonds3

About 1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide

1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide (PubChem CID 64780391) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide
PubChem CID64780391
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide
SMILESC[C@H](N)c1ccc(-n2ccc(C(=O)N(C)C)n2)cc1
InChIInChI=1S/C14H18N4O/c1-10(15)11-4-6-12(7-5-11)18-9-8-13(16-18)14(19)17(2)3/h4-10H,15H2,1-3H3/t10-/m0/s1
InChIKeyFCLDVIRUBPZIBI-JTQLQIEISA-N
XLogP1.59
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide (CID 64780391) is 1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide is C[C@H](N)c1ccc(-n2ccc(C(=O)N(C)C)n2)cc1.
What is the InChIKey of 1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide?
The InChIKey is FCLDVIRUBPZIBI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N4O/c1-10(15)11-4-6-12(7-5-11)18-9-8-13(16-18)14(19)17(2)3/h4-10H,15H2,1-3H3/t10-/m0/s1.
What are the key properties of 1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide?
1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide has a molecular weight of 258.32 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-aminoethyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 64780391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).