5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide

C12H14N4OS — CID 44726053

IUPAC5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)N/N=C/c2cccs2)n[nH]1
InChIInChI=1S/C12H14N4OS/c1-8(2)10-6-11(15-14-10)12(17)16-13-7-9-4-3-5-18-9/h3-8H,1-2H3,(H,14,15)(H,16,17)/b13-7+
InChIKeyMCUCQTVFUNFFKB-NTUHNPAUSA-N
MW262.34 g/mol
LogP2.36
Rot. Bonds4

About 5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide

5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 44726053) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID44726053
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)N/N=C/c2cccs2)n[nH]1
InChIInChI=1S/C12H14N4OS/c1-8(2)10-6-11(15-14-10)12(17)16-13-7-9-4-3-5-18-9/h3-8H,1-2H3,(H,14,15)(H,16,17)/b13-7+
InChIKeyMCUCQTVFUNFFKB-NTUHNPAUSA-N
XLogP2.36
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide (CID 44726053) is 5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide is CC(C)c1cc(C(=O)N/N=C/c2cccs2)n[nH]1.
What is the InChIKey of 5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is MCUCQTVFUNFFKB-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-8(2)10-6-11(15-14-10)12(17)16-13-7-9-4-3-5-18-9/h3-8H,1-2H3,(H,14,15)(H,16,17)/b13-7+.
What are the key properties of 5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide?
5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 262.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 44726053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).