N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C11H10BrClF3N5O — CID 4769944

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NCCn1cc(Br)cn1
InChIInChI=1S/C11H10BrClF3N5O/c1-20-8(7(13)9(19-20)11(14,15)16)10(22)17-2-3-21-5-6(12)4-18-21/h4-5H,2-3H2,1H3,(H,17,22)
InChIKeyUUOTXVRLRRYWGZ-UHFFFAOYSA-N
MW400.59 g/mol
LogP2.48
Rot. Bonds4

About N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4769944) has the molecular formula C11H10BrClF3N5O and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4769944
Molecular FormulaC11H10BrClF3N5O
Molecular Weight400.59 g/mol
Exact Mass398.97
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)NCCn1cc(Br)cn1
InChIInChI=1S/C11H10BrClF3N5O/c1-20-8(7(13)9(19-20)11(14,15)16)10(22)17-2-3-21-5-6(12)4-18-21/h4-5H,2-3H2,1H3,(H,17,22)
InChIKeyUUOTXVRLRRYWGZ-UHFFFAOYSA-N
XLogP2.48
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4769944) is N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NCCn1cc(Br)cn1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UUOTXVRLRRYWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClF3N5O/c1-20-8(7(13)9(19-20)11(14,15)16)10(22)17-2-3-21-5-6(12)4-18-21/h4-5H,2-3H2,1H3,(H,17,22).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 400.59 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4769944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).