N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide

C19H21ClIN4O2- — CID 176985540

IUPACN-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide
SMILESC[I-]n1cc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3C)CC2)cn1
InChIInChI=1S/C19H21ClIN4O2/c1-12-17(8-3-13(9-22)18(12)20)27-16-6-4-15(5-7-16)24-19(26)14-10-23-25(11-14)21-2/h3,8,10-11,15-16H,4-7H2,1-2H3,(H,24,26)/q-1
InChIKeyFRFFCNZJWYOXSX-UHFFFAOYSA-N
MW499.76 g/mol
LogP0.32
Rot. Bonds5

About N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide

N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide (PubChem CID 176985540) has the molecular formula C19H21ClIN4O2- and a molecular weight of 499.76 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide
PubChem CID176985540
Molecular FormulaC19H21ClIN4O2-
Molecular Weight499.76 g/mol
Exact Mass499.04
IUPAC NameN-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide
SMILESC[I-]n1cc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3C)CC2)cn1
InChIInChI=1S/C19H21ClIN4O2/c1-12-17(8-3-13(9-22)18(12)20)27-16-6-4-15(5-7-16)24-19(26)14-10-23-25(11-14)21-2/h3,8,10-11,15-16H,4-7H2,1-2H3,(H,24,26)/q-1
InChIKeyFRFFCNZJWYOXSX-UHFFFAOYSA-N
XLogP0.32
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.76
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide (CID 176985540) is N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide is C[I-]n1cc(C(=O)NC2CCC(Oc3ccc(C#N)c(Cl)c3C)CC2)cn1.
What is the InChIKey of N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide?
The InChIKey is FRFFCNZJWYOXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClIN4O2/c1-12-17(8-3-13(9-22)18(12)20)27-16-6-4-15(5-7-16)24-19(26)14-10-23-25(11-14)21-2/h3,8,10-11,15-16H,4-7H2,1-2H3,(H,24,26)/q-1.
What are the key properties of N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide?
N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide has a molecular weight of 499.76 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyano-2-methylphenoxy)cyclohexyl]-1-methyliodanuidylpyrazole-4-carboxamide is sourced from PubChem (CID 176985540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).