N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide

C11H13F6N5O — CID 72695809

IUPACN-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide
SMILESCCC(C)/N=C(\NC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C11H13F6N5O/c1-3-5(2)18-9(20-8(23)11(15,16)17)19-7-4-6(21-22-7)10(12,13)14/h4-5H,3H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKeyCECPRZBPLQIBID-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.67
Rot. Bonds3

About N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide

N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide (PubChem CID 72695809) has the molecular formula C11H13F6N5O and a molecular weight of 345.25 g/mol. Its IUPAC name is N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide
PubChem CID72695809
Molecular FormulaC11H13F6N5O
Molecular Weight345.25 g/mol
Exact Mass345.10
IUPAC NameN-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide
SMILESCCC(C)/N=C(\NC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C11H13F6N5O/c1-3-5(2)18-9(20-8(23)11(15,16)17)19-7-4-6(21-22-7)10(12,13)14/h4-5H,3H2,1-2H3,(H3,18,19,20,21,22,23)
InChIKeyCECPRZBPLQIBID-UHFFFAOYSA-N
XLogP2.67
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 96551755
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-5-chlorothiophene-2-carboxamide
CID 118099837
4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965725
N-[N'-butan-2-yl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chlorobenzamide
CID 123932008
N-[N'-(2-methylbutan-2-yl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-(trifluoromethyl)benzamide
CID 88534815
4-chloro-N-[N'-[(1S)-1-cyclohexylethyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965830
N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 77440034
2-amino-N-(5-tert-butyl-1H-pyrazol-3-yl)-2-ethylbutanamide
CID 104618583
5-methoxy-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pentanamide
CID 71847755
N-(5-tert-butyl-1H-pyrazol-3-yl)-2,2-dichloroacetamide
CID 13477003
N-(5-tert-butyl-1H-pyrazol-3-yl)-2,3-dimethylbutanamide
CID 113235621
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
CID 67965786

Frequently Asked Questions

What is the IUPAC name of N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide (CID 72695809) is N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide is CCC(C)/N=C(\NC(=O)C(F)(F)F)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide?
The InChIKey is CECPRZBPLQIBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6N5O/c1-3-5(2)18-9(20-8(23)11(15,16)17)19-7-4-6(21-22-7)10(12,13)14/h4-5H,3H2,1-2H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide?
N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide has a molecular weight of 345.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-butan-2-yl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 72695809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).