1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide

C16H20ClN3O2 — CID 78854387

IUPAC1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCCCO)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O2/c1-11(2)15-14(16(22)18-8-3-9-21)10-19-20(15)13-6-4-12(17)5-7-13/h4-7,10-11,21H,3,8-9H2,1-2H3,(H,18,22)
InChIKeyMNLAROLZJFTWND-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.76
Rot. Bonds6

About 1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 78854387) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID78854387
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)c1c(C(=O)NCCCO)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3O2/c1-11(2)15-14(16(22)18-8-3-9-21)10-19-20(15)13-6-4-12(17)5-7-13/h4-7,10-11,21H,3,8-9H2,1-2H3,(H,18,22)
InChIKeyMNLAROLZJFTWND-UHFFFAOYSA-N
XLogP2.76
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide (CID 78854387) is 1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide is CC(C)c1c(C(=O)NCCCO)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is MNLAROLZJFTWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-11(2)15-14(16(22)18-8-3-9-21)10-19-20(15)13-6-4-12(17)5-7-13/h4-7,10-11,21H,3,8-9H2,1-2H3,(H,18,22).
What are the key properties of 1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 321.81 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-hydroxypropyl)-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 78854387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).