5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide

C14H22N4O — CID 820044

IUPAC5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=C2CCCCC2)n[nH]1
InChIInChI=1S/C14H22N4O/c1-14(2,3)12-9-11(16-17-12)13(19)18-15-10-7-5-4-6-8-10/h9H,4-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDJOIMMSAVXCXIJ-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.76
Rot. Bonds2

About 5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide

5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide (PubChem CID 820044) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide
PubChem CID820044
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=C2CCCCC2)n[nH]1
InChIInChI=1S/C14H22N4O/c1-14(2,3)12-9-11(16-17-12)13(19)18-15-10-7-5-4-6-8-10/h9H,4-8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDJOIMMSAVXCXIJ-UHFFFAOYSA-N
XLogP2.76
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide (CID 820044) is 5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)NN=C2CCCCC2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide?
The InChIKey is DJOIMMSAVXCXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-14(2,3)12-9-11(16-17-12)13(19)18-15-10-7-5-4-6-8-10/h9H,4-8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide has a molecular weight of 262.36 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(cyclohexylideneamino)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 820044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).