N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide

C11H12BrF2N5O — CID 4769959

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(NCCCn1cc(Br)cn1)c1ccn(C(F)F)n1
InChIInChI=1S/C11H12BrF2N5O/c12-8-6-16-18(7-8)4-1-3-15-10(20)9-2-5-19(17-9)11(13)14/h2,5-7,11H,1,3-4H2,(H,15,20)
InChIKeyYMKGPSMXLGIWLT-UHFFFAOYSA-N
MW348.15 g/mol
LogP2.06
Rot. Bonds6

About N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide

N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 4769959) has the molecular formula C11H12BrF2N5O and a molecular weight of 348.15 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID4769959
Molecular FormulaC11H12BrF2N5O
Molecular Weight348.15 g/mol
Exact Mass347.02
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(NCCCn1cc(Br)cn1)c1ccn(C(F)F)n1
InChIInChI=1S/C11H12BrF2N5O/c12-8-6-16-18(7-8)4-1-3-15-10(20)9-2-5-19(17-9)11(13)14/h2,5-7,11H,1,3-4H2,(H,15,20)
InChIKeyYMKGPSMXLGIWLT-UHFFFAOYSA-N
XLogP2.06
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 52.06
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]-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide (CID 4769959) is N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide is O=C(NCCCn1cc(Br)cn1)c1ccn(C(F)F)n1.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is YMKGPSMXLGIWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2N5O/c12-8-6-16-18(7-8)4-1-3-15-10(20)9-2-5-19(17-9)11(13)14/h2,5-7,11H,1,3-4H2,(H,15,20).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide?
N-[3-(4-bromopyrazol-1-yl)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 348.15 g/mol, XLogP of 2.06, 6 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]-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4769959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).