5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide

C17H30ClN3O2 — CID 162664490

IUPAC5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC(C)(C)CO)c(Cl)c1C(C)(C)C
InChIInChI=1S/C17H30ClN3O2/c1-7-8-9-10-21-14(16(2,3)4)12(18)13(20-21)15(23)19-17(5,6)11-22/h22H,7-11H2,1-6H3,(H,19,23)
InChIKeyGRRDBASZYLPJLX-UHFFFAOYSA-N
MW343.90 g/mol
LogP3.52
Rot. Bonds7

About 5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide

5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide (PubChem CID 162664490) has the molecular formula C17H30ClN3O2 and a molecular weight of 343.90 g/mol. Its IUPAC name is 5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
PubChem CID162664490
Molecular FormulaC17H30ClN3O2
Molecular Weight343.90 g/mol
Exact Mass343.20
IUPAC Name5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC(C)(C)CO)c(Cl)c1C(C)(C)C
InChIInChI=1S/C17H30ClN3O2/c1-7-8-9-10-21-14(16(2,3)4)12(18)13(20-21)15(23)19-17(5,6)11-22/h22H,7-11H2,1-6H3,(H,19,23)
InChIKeyGRRDBASZYLPJLX-UHFFFAOYSA-N
XLogP3.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 53.52
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 5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide (CID 162664490) is 5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide is CCCCCn1nc(C(=O)NC(C)(C)CO)c(Cl)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide?
The InChIKey is GRRDBASZYLPJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN3O2/c1-7-8-9-10-21-14(16(2,3)4)12(18)13(20-21)15(23)19-17(5,6)11-22/h22H,7-11H2,1-6H3,(H,19,23).
What are the key properties of 5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide?
5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide has a molecular weight of 343.90 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide is sourced from PubChem (CID 162664490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).