N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide

C16H11BrF3N3O2 — CID 2809604

IUPACN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccco1
InChIInChI=1S/C16H11BrF3N3O2/c1-23-14(21-15(24)11-3-2-8-25-11)12(13(22-23)16(18,19)20)9-4-6-10(17)7-5-9/h2-8H,1H3,(H,21,24)
InChIKeyHOZBSFMRVXCRLB-UHFFFAOYSA-N
MW414.18 g/mol
LogP4.71
Rot. Bonds3

About N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide

N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide (PubChem CID 2809604) has the molecular formula C16H11BrF3N3O2 and a molecular weight of 414.18 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide
PubChem CID2809604
Molecular FormulaC16H11BrF3N3O2
Molecular Weight414.18 g/mol
Exact Mass413.00
IUPAC NameN-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccco1
InChIInChI=1S/C16H11BrF3N3O2/c1-23-14(21-15(24)11-3-2-8-25-11)12(13(22-23)16(18,19)20)9-4-6-10(17)7-5-9/h2-8H,1H3,(H,21,24)
InChIKeyHOZBSFMRVXCRLB-UHFFFAOYSA-N
XLogP4.71
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.18
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide (CID 2809604) is N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide is Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)c1ccco1.
What is the InChIKey of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide?
The InChIKey is HOZBSFMRVXCRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3N3O2/c1-23-14(21-15(24)11-3-2-8-25-11)12(13(22-23)16(18,19)20)9-4-6-10(17)7-5-9/h2-8H,1H3,(H,21,24).
What are the key properties of N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide?
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide has a molecular weight of 414.18 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 2809604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).