3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide

C14H25N3O — CID 113249951

IUPAC3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide
SMILESCCCCC(CCC)NC(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C14H25N3O/c1-5-7-9-12(8-6-2)15-14(18)13-10(3)16-17-11(13)4/h12H,5-9H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyCIQSQHVQZNLHDD-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.12
Rot. Bonds7

About 3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide

3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide (PubChem CID 113249951) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide
PubChem CID113249951
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide
SMILESCCCCC(CCC)NC(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C14H25N3O/c1-5-7-9-12(8-6-2)15-14(18)13-10(3)16-17-11(13)4/h12H,5-9H2,1-4H3,(H,15,18)(H,16,17)
InChIKeyCIQSQHVQZNLHDD-UHFFFAOYSA-N
XLogP3.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide (CID 113249951) is 3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide is CCCCC(CCC)NC(=O)c1c(C)n[nH]c1C.
What is the InChIKey of 3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide?
The InChIKey is CIQSQHVQZNLHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-5-7-9-12(8-6-2)15-14(18)13-10(3)16-17-11(13)4/h12H,5-9H2,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide?
3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide has a molecular weight of 251.37 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-octan-4-yl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 113249951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).