4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide

C22H22BrClN8O3 — CID 19274919

IUPAC4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)c1C(=O)Nc1cnn(C)c1C
InChIInChI=1S/C22H22BrClN8O3/c1-4-32-20(22(34)27-17-10-25-30(3)13(17)2)18(11-26-32)28-21(33)16-7-8-31(29-16)12-35-19-6-5-14(23)9-15(19)24/h5-11H,4,12H2,1-3H3,(H,27,34)(H,28,33)
InChIKeyHGMINXCLLGKLFP-UHFFFAOYSA-N
MW561.83 g/mol
LogP4.10
Rot. Bonds8

About 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide

4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide (PubChem CID 19274919) has the molecular formula C22H22BrClN8O3 and a molecular weight of 561.83 g/mol. Its IUPAC name is 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
PubChem CID19274919
Molecular FormulaC22H22BrClN8O3
Molecular Weight561.83 g/mol
Exact Mass560.07
IUPAC Name4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)c1C(=O)Nc1cnn(C)c1C
InChIInChI=1S/C22H22BrClN8O3/c1-4-32-20(22(34)27-17-10-25-30(3)13(17)2)18(11-26-32)28-21(33)16-7-8-31(29-16)12-35-19-6-5-14(23)9-15(19)24/h5-11H,4,12H2,1-3H3,(H,27,34)(H,28,33)
InChIKeyHGMINXCLLGKLFP-UHFFFAOYSA-N
XLogP4.10
TPSA120.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.83
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,5-dimethylpyrazol-4-yl)-1-ethyl-4-[(1-ethylpyrazole-3-carbonyl)amino]pyrazole-5-carboxamide
CID 19262390
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(1,5-dimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 4777025
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393571
4-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19274310
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-chloro-2-methylphenyl)pyrazole-3-carboxamide
CID 19274648
4-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-methylpyrazole-5-carboxamide
CID 19276661
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
4-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19273003
4-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19277920
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19274897
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
4-[(4-chloro-1-ethylpyrazole-5-carbonyl)amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19477417

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
The IUPAC name of 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide (CID 19274919) is 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)c1C(=O)Nc1cnn(C)c1C.
What is the InChIKey of 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
The InChIKey is HGMINXCLLGKLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN8O3/c1-4-32-20(22(34)27-17-10-25-30(3)13(17)2)18(11-26-32)28-21(33)16-7-8-31(29-16)12-35-19-6-5-14(23)9-15(19)24/h5-11H,4,12H2,1-3H3,(H,27,34)(H,28,33).
What are the key properties of 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?
4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide has a molecular weight of 561.83 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 19274919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).