4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide

C17H13IN4O5 — CID 19479891

IUPAC4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3[nH]ncc3I)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13IN4O5/c1-26-12-2-4-13(5-3-12)27-14-7-10(6-11(8-14)22(24)25)20-17(23)16-15(18)9-19-21-16/h2-9H,1H3,(H,19,21)(H,20,23)
InChIKeyIDGPOPNQZYFMME-UHFFFAOYSA-N
MW480.22 g/mol
LogP3.98
Rot. Bonds6

About 4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide

4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide (PubChem CID 19479891) has the molecular formula C17H13IN4O5 and a molecular weight of 480.22 g/mol. Its IUPAC name is 4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
PubChem CID19479891
Molecular FormulaC17H13IN4O5
Molecular Weight480.22 g/mol
Exact Mass479.99
IUPAC Name4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(Oc2cc(NC(=O)c3[nH]ncc3I)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13IN4O5/c1-26-12-2-4-13(5-3-12)27-14-7-10(6-11(8-14)22(24)25)20-17(23)16-15(18)9-19-21-16/h2-9H,1H3,(H,19,21)(H,20,23)
InChIKeyIDGPOPNQZYFMME-UHFFFAOYSA-N
XLogP3.98
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.22
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508210
N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479609
dimethyl (E)-2-[3-(4-methoxyphenoxy)-5-nitroanilino]but-2-enedioate
CID 168569970
4-(3,5-dimethoxybenzoyl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]benzamide
CID 3480513
4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19476986
3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19514504
3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
4-chloro-1-ethyl-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19263365
1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502619
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509733
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19525830

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide (CID 19479891) is 4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide is COc1ccc(Oc2cc(NC(=O)c3[nH]ncc3I)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is IDGPOPNQZYFMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN4O5/c1-26-12-2-4-13(5-3-12)27-14-7-10(6-11(8-14)22(24)25)20-17(23)16-15(18)9-19-21-16/h2-9H,1H3,(H,19,21)(H,20,23).
What are the key properties of 4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide?
4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 480.22 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).