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

C15H13ClIN5O2 — CID 19262105

IUPACN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C15H13ClIN5O2/c1-21-8-13(17)14(20-21)15(23)19-11-6-18-22(7-11)9-24-12-4-2-3-10(16)5-12/h2-8H,9H2,1H3,(H,19,23)
InChIKeyMWLYINOOKCWHAS-UHFFFAOYSA-N
MW457.66 g/mol
LogP3.16
Rot. Bonds5

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 19262105) has the molecular formula C15H13ClIN5O2 and a molecular weight of 457.66 g/mol. Its IUPAC name is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID19262105
Molecular FormulaC15H13ClIN5O2
Molecular Weight457.66 g/mol
Exact Mass456.98
IUPAC NameN-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCn1cc(I)c(C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C15H13ClIN5O2/c1-21-8-13(17)14(20-21)15(23)19-11-6-18-22(7-11)9-24-12-4-2-3-10(16)5-12/h2-8H,9H2,1H3,(H,19,23)
InChIKeyMWLYINOOKCWHAS-UHFFFAOYSA-N
XLogP3.16
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.66
LogP ≤ 53.16
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

N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262102
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263192
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19281175
4-chloro-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481728
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275470
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539977
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]propanamide
CID 19561582
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262034
4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408613
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19408605
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408634
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19558234

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide (CID 19262105) is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide is Cn1cc(I)c(C(=O)Nc2cnn(COc3cccc(Cl)c3)c2)n1.
What is the InChIKey of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is MWLYINOOKCWHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClIN5O2/c1-21-8-13(17)14(20-21)15(23)19-11-6-18-22(7-11)9-24-12-4-2-3-10(16)5-12/h2-8H,9H2,1H3,(H,19,23).
What are the key properties of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 457.66 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19262105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).