N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C16H14BrCl2N5O2 — CID 19282919

IUPACN-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(NCCn1cc(Br)cn1)c1ccn(COc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H14BrCl2N5O2/c17-11-8-21-23(9-11)6-4-20-16(25)14-3-5-24(22-14)10-26-15-2-1-12(18)7-13(15)19/h1-3,5,7-9H,4,6,10H2,(H,20,25)
InChIKeyNFOSUPKPLGWBJI-UHFFFAOYSA-N
MW459.13 g/mol
LogP3.62
Rot. Bonds7

About N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19282919) has the molecular formula C16H14BrCl2N5O2 and a molecular weight of 459.13 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19282919
Molecular FormulaC16H14BrCl2N5O2
Molecular Weight459.13 g/mol
Exact Mass456.97
IUPAC NameN-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
SMILESO=C(NCCn1cc(Br)cn1)c1ccn(COc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H14BrCl2N5O2/c17-11-8-21-23(9-11)6-4-20-16(25)14-3-5-24(22-14)10-26-15-2-1-12(18)7-13(15)19/h1-3,5,7-9H,4,6,10H2,(H,20,25)
InChIKeyNFOSUPKPLGWBJI-UHFFFAOYSA-N
XLogP3.62
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.13
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,4-dichlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19270392
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19274625
1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19270375
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19282910
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19296859
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513
N-(5-chloro-2-methylphenyl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270117
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274612
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274914
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
1-[(2-chlorophenoxy)methyl]-N-[2-(4-nitropyrazol-1-yl)ethyl]pyrazole-3-carboxamide
CID 19281816

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19282919) is N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide is O=C(NCCn1cc(Br)cn1)c1ccn(COc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is NFOSUPKPLGWBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2N5O2/c17-11-8-21-23(9-11)6-4-20-16(25)14-3-5-24(22-14)10-26-15-2-1-12(18)7-13(15)19/h1-3,5,7-9H,4,6,10H2,(H,20,25).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide?
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 459.13 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19282919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).