N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide

C16H16F5N5O — CID 57383160

IUPACN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H16F5N5O/c1-15(2,3)24-14(22-12-7-11(25-26-12)16(19,20)21)23-13(27)8-4-5-9(17)10(18)6-8/h4-7H,1-3H3,(H3,22,23,24,25,26,27)
InChIKeySGZDOKOZQWLTJX-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.70
Rot. Bonds2

About N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide

N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 57383160) has the molecular formula C16H16F5N5O and a molecular weight of 389.33 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID57383160
Molecular FormulaC16H16F5N5O
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC NameN-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C16H16F5N5O/c1-15(2,3)24-14(22-12-7-11(25-26-12)16(19,20)21)23-13(27)8-4-5-9(17)10(18)6-8/h4-7H,1-3H3,(H3,22,23,24,25,26,27)
InChIKeySGZDOKOZQWLTJX-UHFFFAOYSA-N
XLogP3.70
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.70
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-(5-Cyclopropyl-1h-Pyrazol-3-Yl)Benzamide
CID 449088
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-fluoro-2-phenylacetamide
CID 5330942
N-(5-Cyclopropyl-1h-Pyrazol-3-Yl)benzene-1,4-Dicarboxamide
CID 5330977
N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-(trifluoromethyl)benzamide
CID 5330981
4-{[(5-cyclopropyl-1H-pyrazol-3-yl)carbamoyl]methyl}benzamide
CID 5330999
Benzamide, N-(5-methyl-1H-pyrazol-3-yl)-
CID 4247366
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258
3-fluoro-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]benzamide
CID 1510958
N1-(3-phenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 339733
N1-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 339735
n-(1,3-Diphenyl-1h-pyrazol-5-yl)-4-fluorobenzamide
CID 11164167
3-fluoro-N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 1510447

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 57383160) is N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is CC(C)(C)/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is SGZDOKOZQWLTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N5O/c1-15(2,3)24-14(22-12-7-11(25-26-12)16(19,20)21)23-13(27)8-4-5-9(17)10(18)6-8/h4-7H,1-3H3,(H3,22,23,24,25,26,27).
What are the key properties of N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 389.33 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 57383160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).