2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide

C19H24ClN3O — CID 167840710

IUPAC2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide
SMILESCC(C)n1cc(CN(C(=O)CCl)[C@@H]2Cc3ccccc3[C@@H]2C)cn1
InChIInChI=1S/C19H24ClN3O/c1-13(2)23-12-15(10-21-23)11-22(19(24)9-20)18-8-16-6-4-5-7-17(16)14(18)3/h4-7,10,12-14,18H,8-9,11H2,1-3H3/t14-,18+/m0/s1
InChIKeyVWNCXIYIAYSMMK-KBXCAEBGSA-N
MW345.87 g/mol
LogP3.76
Rot. Bonds5

About 2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide

2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide (PubChem CID 167840710) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is 2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide
PubChem CID167840710
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC Name2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide
SMILESCC(C)n1cc(CN(C(=O)CCl)[C@@H]2Cc3ccccc3[C@@H]2C)cn1
InChIInChI=1S/C19H24ClN3O/c1-13(2)23-12-15(10-21-23)11-22(19(24)9-20)18-8-16-6-4-5-7-17(16)14(18)3/h4-7,10,12-14,18H,8-9,11H2,1-3H3/t14-,18+/m0/s1
InChIKeyVWNCXIYIAYSMMK-KBXCAEBGSA-N
XLogP3.76
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide?
The IUPAC name of 2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide (CID 167840710) is 2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide is CC(C)n1cc(CN(C(=O)CCl)[C@@H]2Cc3ccccc3[C@@H]2C)cn1.
What is the InChIKey of 2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide?
The InChIKey is VWNCXIYIAYSMMK-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H24ClN3O/c1-13(2)23-12-15(10-21-23)11-22(19(24)9-20)18-8-16-6-4-5-7-17(16)14(18)3/h4-7,10,12-14,18H,8-9,11H2,1-3H3/t14-,18+/m0/s1.
What are the key properties of 2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide?
2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide has a molecular weight of 345.87 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]-N-[(1-propan-2-ylpyrazol-4-yl)methyl]acetamide is sourced from PubChem (CID 167840710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).