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

C12H12BrClF3N5O — CID 4771487

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCn2cc(Br)cn2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H12BrClF3N5O/c1-21-10(12(15,16)17)8(14)9(20-21)11(23)18-3-2-4-22-6-7(13)5-19-22/h5-6H,2-4H2,1H3,(H,18,23)
InChIKeyGYPSWLAVXLWBQA-UHFFFAOYSA-N
MW414.61 g/mol
LogP2.87
Rot. Bonds5

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

N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 4771487) has the molecular formula C12H12BrClF3N5O and a molecular weight of 414.61 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID4771487
Molecular FormulaC12H12BrClF3N5O
Molecular Weight414.61 g/mol
Exact Mass412.99
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCCn2cc(Br)cn2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H12BrClF3N5O/c1-21-10(12(15,16)17)8(14)9(20-21)11(23)18-3-2-4-22-6-7(13)5-19-22/h5-6H,2-4H2,1H3,(H,18,23)
InChIKeyGYPSWLAVXLWBQA-UHFFFAOYSA-N
XLogP2.87
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 4771487) is N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NCCCn2cc(Br)cn2)c(Cl)c1C(F)(F)F.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is GYPSWLAVXLWBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF3N5O/c1-21-10(12(15,16)17)8(14)9(20-21)11(23)18-3-2-4-22-6-7(13)5-19-22/h5-6H,2-4H2,1H3,(H,18,23).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 414.61 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4771487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).