N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide

C17H18IN5O2 — CID 19262102

IUPACN-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCCc1ccc(OCn2cc(NC(=O)c3nn(C)cc3I)cn2)cc1
InChIInChI=1S/C17H18IN5O2/c1-3-12-4-6-14(7-5-12)25-11-23-9-13(8-19-23)20-17(24)16-15(18)10-22(2)21-16/h4-10H,3,11H2,1-2H3,(H,20,24)
InChIKeyYZQMTLPGXCQNMU-UHFFFAOYSA-N
MW451.27 g/mol
LogP3.07
Rot. Bonds6

About N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide

N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 19262102) has the molecular formula C17H18IN5O2 and a molecular weight of 451.27 g/mol. Its IUPAC name is N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID19262102
Molecular FormulaC17H18IN5O2
Molecular Weight451.27 g/mol
Exact Mass451.05
IUPAC NameN-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCCc1ccc(OCn2cc(NC(=O)c3nn(C)cc3I)cn2)cc1
InChIInChI=1S/C17H18IN5O2/c1-3-12-4-6-14(7-5-12)25-11-23-9-13(8-19-23)20-17(24)16-15(18)10-22(2)21-16/h4-10H,3,11H2,1-2H3,(H,20,24)
InChIKeyYZQMTLPGXCQNMU-UHFFFAOYSA-N
XLogP3.07
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 19262899
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262105
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281724
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474128
4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19480548
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19406430
2-ethyl-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19475482
4-[[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500333
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2,4-dimethylbenzamide
CID 19406519
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-2,5-dimethylbenzamide
CID 19406517
4-bromo-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19511435
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19406514

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide (CID 19262102) is N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide is CCc1ccc(OCn2cc(NC(=O)c3nn(C)cc3I)cn2)cc1.
What is the InChIKey of N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is YZQMTLPGXCQNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN5O2/c1-3-12-4-6-14(7-5-12)25-11-23-9-13(8-19-23)20-17(24)16-15(18)10-22(2)21-16/h4-10H,3,11H2,1-2H3,(H,20,24).
What are the key properties of N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 451.27 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19262102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).