N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide

C14H19F3N4O2 — CID 99782382

IUPACN-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCNC(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C14H19F3N4O2/c15-14(16,17)10-4-2-1-3-9(10)12(22)18-7-8-19-13(23)11-5-6-20-21-11/h5-6,9-10H,1-4,7-8H2,(H,18,22)(H,19,23)(H,20,21)/t9-,10-/m1/s1
InChIKeyVFYICYDGBYIIJB-NXEZZACHSA-N
MW332.33 g/mol
LogP1.62
Rot. Bonds5

About N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide

N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide (PubChem CID 99782382) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide
PubChem CID99782382
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC NameN-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCCNC(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)c1ccn[nH]1
InChIInChI=1S/C14H19F3N4O2/c15-14(16,17)10-4-2-1-3-9(10)12(22)18-7-8-19-13(23)11-5-6-20-21-11/h5-6,9-10H,1-4,7-8H2,(H,18,22)(H,19,23)(H,20,21)/t9-,10-/m1/s1
InChIKeyVFYICYDGBYIIJB-NXEZZACHSA-N
XLogP1.62
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-1H-pyrazole-5-carboxamide
CID 167920644
N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 75415388
N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 106846363
N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107848446
N-[(2-bromocyclohexyl)methyl]-1H-pyrazole-5-carboxamide
CID 114312220
(4aR,7aR)-N-[2-(1H-pyrazole-5-carbonylamino)ethyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxamide
CID 97346303
N-(piperidin-2-ylmethyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115736893
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 102557871
N-[(2-bromophenyl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583720
N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 95281410
N-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethyl]-1H-pyrazole-5-carboxamide;hydroiodide
CID 110017703
N-prop-2-enyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583697

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide (CID 99782382) is N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide is O=C(NCCNC(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)c1ccn[nH]1.
What is the InChIKey of N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is VFYICYDGBYIIJB-NXEZZACHSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c15-14(16,17)10-4-2-1-3-9(10)12(22)18-7-8-19-13(23)11-5-6-20-21-11/h5-6,9-10H,1-4,7-8H2,(H,18,22)(H,19,23)(H,20,21)/t9-,10-/m1/s1.
What are the key properties of N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide?
N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 332.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R,2R)-2-(trifluoromethyl)cyclohexanecarbonyl]amino]ethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 99782382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).