3-chloro-5-pentyl-1H-pyrazole-4-carboxamide

C9H14ClN3O — CID 68780313

IUPAC3-chloro-5-pentyl-1H-pyrazole-4-carboxamide
SMILESCCCCCc1[nH]nc(Cl)c1C(N)=O
InChIInChI=1S/C9H14ClN3O/c1-2-3-4-5-6-7(9(11)14)8(10)13-12-6/h2-5H2,1H3,(H2,11,14)(H,12,13)
InChIKeyXEWJJCBBKCQSOA-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.89
Rot. Bonds5

About 3-chloro-5-pentyl-1H-pyrazole-4-carboxamide

3-chloro-5-pentyl-1H-pyrazole-4-carboxamide (PubChem CID 68780313) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 3-chloro-5-pentyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-chloro-5-pentyl-1H-pyrazole-4-carboxamide
PubChem CID68780313
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name3-chloro-5-pentyl-1H-pyrazole-4-carboxamide
SMILESCCCCCc1[nH]nc(Cl)c1C(N)=O
InChIInChI=1S/C9H14ClN3O/c1-2-3-4-5-6-7(9(11)14)8(10)13-12-6/h2-5H2,1H3,(H2,11,14)(H,12,13)
InChIKeyXEWJJCBBKCQSOA-UHFFFAOYSA-N
XLogP1.89
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-chloro-5-pentyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-chloro-5-pentyl-1H-pyrazole-4-carboxamide (CID 68780313) is 3-chloro-5-pentyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-chloro-5-pentyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-chloro-5-pentyl-1H-pyrazole-4-carboxamide is CCCCCc1[nH]nc(Cl)c1C(N)=O.
What is the InChIKey of 3-chloro-5-pentyl-1H-pyrazole-4-carboxamide?
The InChIKey is XEWJJCBBKCQSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-2-3-4-5-6-7(9(11)14)8(10)13-12-6/h2-5H2,1H3,(H2,11,14)(H,12,13).
What are the key properties of 3-chloro-5-pentyl-1H-pyrazole-4-carboxamide?
3-chloro-5-pentyl-1H-pyrazole-4-carboxamide has a molecular weight of 215.68 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-pentyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 68780313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).