N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide

C18H19BrClN5O2 — CID 4776582

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccnn2COc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H19BrClN5O2/c1-3-24-10-15(19)16(22-24)11-23(2)18(26)17-8-9-21-25(17)12-27-14-6-4-13(20)5-7-14/h4-10H,3,11-12H2,1-2H3
InChIKeyCTDLSGMREOSQJJ-UHFFFAOYSA-N
MW452.74 g/mol
LogP3.82
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide (PubChem CID 4776582) has the molecular formula C18H19BrClN5O2 and a molecular weight of 452.74 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
PubChem CID4776582
Molecular FormulaC18H19BrClN5O2
Molecular Weight452.74 g/mol
Exact Mass451.04
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2ccnn2COc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H19BrClN5O2/c1-3-24-10-15(19)16(22-24)11-23(2)18(26)17-8-9-21-25(17)12-27-14-6-4-13(20)5-7-14/h4-10H,3,11-12H2,1-2H3
InChIKeyCTDLSGMREOSQJJ-UHFFFAOYSA-N
XLogP3.82
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478746
2-[(4-chlorophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478740
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451904
3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19491830
2-[(4-chlorophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478743
2-[(4-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478737
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19450097
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorobenzoyl)-N-methylbenzamide
CID 19451989
2-[(2-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478731
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-bromophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451903
4-[[2-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19400126
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(4-fluorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19451842

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide (CID 4776582) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide is CCn1cc(Br)c(CN(C)C(=O)c2ccnn2COc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is CTDLSGMREOSQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN5O2/c1-3-24-10-15(19)16(22-24)11-23(2)18(26)17-8-9-21-25(17)12-27-14-6-4-13(20)5-7-14/h4-10H,3,11-12H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 452.74 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 4776582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).