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

C16H17F4N5O — CID 67965727

IUPACN-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(C(F)F)[nH]n1
InChIInChI=1S/C16H17F4N5O/c1-16(2,3)23-15(21-12-7-11(13(19)20)24-25-12)22-14(26)8-4-5-9(17)10(18)6-8/h4-7,13H,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyQFGXAYLABPKJLB-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.62
Rot. Bonds3

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

N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 67965727) has the molecular formula C16H17F4N5O and a molecular weight of 371.34 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID67965727
Molecular FormulaC16H17F4N5O
Molecular Weight371.34 g/mol
Exact Mass371.14
IUPAC NameN-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)/N=C(/NC(=O)c1ccc(F)c(F)c1)Nc1cc(C(F)F)[nH]n1
InChIInChI=1S/C16H17F4N5O/c1-16(2,3)23-15(21-12-7-11(13(19)20)24-25-12)22-14(26)8-4-5-9(17)10(18)6-8/h4-7,13H,1-3H3,(H3,21,22,23,24,25,26)
InChIKeyQFGXAYLABPKJLB-UHFFFAOYSA-N
XLogP3.62
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.62
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-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[N'-tert-butyl-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-chloro-3-fluorobenzamide
CID 123153520
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 123338537
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-methoxybenzamide
CID 123394597
N-[N'-(1-cyclohexylethyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 77440034
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,4-difluorobenzamide
CID 123659398
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
3-fluoro-4-methyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 47404897
3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 57383119
N-[N'-tert-butyl-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-2,5-dimethylpyrazole-3-carboxamide
CID 123356127
3-[(3,4-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64523704
4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965725

Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 67965727) is N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[5-(difluoromethyl)-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)[nH]n1.
What is the InChIKey of N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is QFGXAYLABPKJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N5O/c1-16(2,3)23-15(21-12-7-11(13(19)20)24-25-12)22-14(26)8-4-5-9(17)10(18)6-8/h4-7,13H,1-3H3,(H3,21,22,23,24,25,26).
What are the key properties of N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 371.34 g/mol, XLogP of 3.62, 3 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-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 67965727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).