N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide

C8H13N3O2 — CID 112513845

IUPACN-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)9-7(13)5-4-6(12)11-10-5/h4H,1-3H3,(H,9,13)(H2,10,11,12)
InChIKeyKKTAHSPIPJRPDT-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.23
Rot. Bonds1

About N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide

N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide (PubChem CID 112513845) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
PubChem CID112513845
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC NameN-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)9-7(13)5-4-6(12)11-10-5/h4H,1-3H3,(H,9,13)(H2,10,11,12)
InChIKeyKKTAHSPIPJRPDT-UHFFFAOYSA-N
XLogP0.23
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
The IUPAC name of N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide (CID 112513845) is N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide is CC(C)(C)NC(=O)c1cc(=O)[nH][nH]1.
What is the InChIKey of N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
The InChIKey is KKTAHSPIPJRPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,3)9-7(13)5-4-6(12)11-10-5/h4H,1-3H3,(H,9,13)(H2,10,11,12).
What are the key properties of N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide?
N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide has a molecular weight of 183.21 g/mol, XLogP of 0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-oxo-1,2-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 112513845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).