(3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone

C14H17N3O — CID 114197906

IUPAC(3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone
SMILESCc1c(N)cccc1C(=O)c1ccnn1C(C)C
InChIInChI=1S/C14H17N3O/c1-9(2)17-13(7-8-16-17)14(18)11-5-4-6-12(15)10(11)3/h4-9H,15H2,1-3H3
InChIKeyWXIYSGJZIZPTFS-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.59
Rot. Bonds3

About (3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone

(3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 114197906) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone
PubChem CID114197906
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone
SMILESCc1c(N)cccc1C(=O)c1ccnn1C(C)C
InChIInChI=1S/C14H17N3O/c1-9(2)17-13(7-8-16-17)14(18)11-5-4-6-12(15)10(11)3/h4-9H,15H2,1-3H3
InChIKeyWXIYSGJZIZPTFS-UHFFFAOYSA-N
XLogP2.59
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone?
The IUPAC name of (3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone (CID 114197906) is (3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for (3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for (3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone is Cc1c(N)cccc1C(=O)c1ccnn1C(C)C.
What is the InChIKey of (3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone?
The InChIKey is WXIYSGJZIZPTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-9(2)17-13(7-8-16-17)14(18)11-5-4-6-12(15)10(11)3/h4-9H,15H2,1-3H3.
What are the key properties of (3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone?
(3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 243.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 114197906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).