1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide

C18H14BrF3N4O — CID 155585880

IUPAC1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide
SMILESCc1nn(-c2ccc(Br)cc2)cc1/C(N)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N4O/c1-11-16(10-26(25-11)14-6-2-12(19)3-7-14)17(23)24-13-4-8-15(9-5-13)27-18(20,21)22/h2-10H,1H3,(H2,23,24)
InChIKeyKSYOEPRCFITCNH-UHFFFAOYSA-N
MW439.24 g/mol
LogP4.88
Rot. Bonds4

About 1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide

1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide (PubChem CID 155585880) has the molecular formula C18H14BrF3N4O and a molecular weight of 439.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide
PubChem CID155585880
Molecular FormulaC18H14BrF3N4O
Molecular Weight439.24 g/mol
Exact Mass438.03
IUPAC Name1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide
SMILESCc1nn(-c2ccc(Br)cc2)cc1/C(N)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N4O/c1-11-16(10-26(25-11)14-6-2-12(19)3-7-14)17(23)24-13-4-8-15(9-5-13)27-18(20,21)22/h2-10H,1H3,(H2,23,24)
InChIKeyKSYOEPRCFITCNH-UHFFFAOYSA-N
XLogP4.88
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.24
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3,4-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 176921516
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777939
3-chloro-4-methyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 130223137
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
1-bromo-4-(trifluoromethoxy)benzene;trifluoromethoxybenzene
CID 157398822
(Z)-3-(2-methylphenyl)-N'-[4-(trifluoromethoxy)phenyl]but-2-enimidamide
CID 154951198
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
methyl 2-amino-5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethenyl]benzoate
CID 175151333
4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 122599627
2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
CID 178019259
ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 138506113

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide?
The IUPAC name of 1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide (CID 155585880) is 1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide.
What is the SMILES notation for 1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide?
The canonical SMILES for 1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide is Cc1nn(-c2ccc(Br)cc2)cc1/C(N)=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide?
The InChIKey is KSYOEPRCFITCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4O/c1-11-16(10-26(25-11)14-6-2-12(19)3-7-14)17(23)24-13-4-8-15(9-5-13)27-18(20,21)22/h2-10H,1H3,(H2,23,24).
What are the key properties of 1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide?
1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide has a molecular weight of 439.24 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-methyl-N'-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboximidamide is sourced from PubChem (CID 155585880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).