N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide

C12H15BrIN5O — CID 19277989

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2nn(C)cc2I)n1
InChIInChI=1S/C12H15BrIN5O/c1-4-19-5-8(13)10(15-19)7-17(2)12(20)11-9(14)6-18(3)16-11/h5-6H,4,7H2,1-3H3
InChIKeyYDSUOXZUEYWSTP-UHFFFAOYSA-N
MW452.09 g/mol
LogP2.28
Rot. Bonds4

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 19277989) has the molecular formula C12H15BrIN5O and a molecular weight of 452.09 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide
PubChem CID19277989
Molecular FormulaC12H15BrIN5O
Molecular Weight452.09 g/mol
Exact Mass450.95
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide
SMILESCCn1cc(Br)c(CN(C)C(=O)c2nn(C)cc2I)n1
InChIInChI=1S/C12H15BrIN5O/c1-4-19-5-8(13)10(15-19)7-17(2)12(20)11-9(14)6-18(3)16-11/h5-6H,4,7H2,1-3H3
InChIKeyYDSUOXZUEYWSTP-UHFFFAOYSA-N
XLogP2.28
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.09
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498314
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19278009
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N,1,3-trimethyl-4-nitropyrazole-5-carboxamide
CID 19478631
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-bromopyrazol-1-yl)-N-methylacetamide
CID 19531206
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-methoxy-N-methylbenzamide
CID 19451851
3-[5-[(4-bromo-1-ethylpyrazol-3-yl)methyl-methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19491830
4-iodo-N,1-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19277979
1-(1-adamantyl)-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-4-nitropyrazole-3-carboxamide
CID 19278088
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 19451997
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19451982
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(1,3-dimethylpyrazol-4-yl)-N-methylquinoline-4-carboxamide
CID 19518821

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide (CID 19277989) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide is CCn1cc(Br)c(CN(C)C(=O)c2nn(C)cc2I)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is YDSUOXZUEYWSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrIN5O/c1-4-19-5-8(13)10(15-19)7-17(2)12(20)11-9(14)6-18(3)16-11/h5-6H,4,7H2,1-3H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 452.09 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-4-iodo-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 19277989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).