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

C13H20N4O — CID 762204

IUPAC5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=C2CCCC2)n[nH]1
InChIInChI=1S/C13H20N4O/c1-13(2,3)11-8-10(15-16-11)12(18)17-14-9-6-4-5-7-9/h8H,4-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyMQBIJXRTUAXGMO-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.37
Rot. Bonds2

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

5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide (PubChem CID 762204) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide
PubChem CID762204
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=C2CCCC2)n[nH]1
InChIInChI=1S/C13H20N4O/c1-13(2,3)11-8-10(15-16-11)12(18)17-14-9-6-4-5-7-9/h8H,4-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyMQBIJXRTUAXGMO-UHFFFAOYSA-N
XLogP2.37
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.37
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-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide (CID 762204) is 5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)NN=C2CCCC2)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide?
The InChIKey is MQBIJXRTUAXGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-13(2,3)11-8-10(15-16-11)12(18)17-14-9-6-4-5-7-9/h8H,4-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 2.37, 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-(cyclopentylideneamino)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 762204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).