N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide

C22H25ClN4O4 — CID 164609942

IUPACN-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)NCCCCO)o2)n1
InChIInChI=1S/C22H25ClN4O4/c1-14-11-15(2)27(26-14)13-17-6-8-20(31-17)22(30)25-19-7-5-16(23)12-18(19)21(29)24-9-3-4-10-28/h5-8,11-12,28H,3-4,9-10,13H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyDKADDAHWYCPHEU-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.55
Rot. Bonds9

About N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide

N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 164609942) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID164609942
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)NCCCCO)o2)n1
InChIInChI=1S/C22H25ClN4O4/c1-14-11-15(2)27(26-14)13-17-6-8-20(31-17)22(30)25-19-7-5-16(23)12-18(19)21(29)24-9-3-4-10-28/h5-8,11-12,28H,3-4,9-10,13H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyDKADDAHWYCPHEU-UHFFFAOYSA-N
XLogP3.55
TPSA109.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide (CID 164609942) is N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide is Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)NCCCCO)o2)n1.
What is the InChIKey of N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is DKADDAHWYCPHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-14-11-15(2)27(26-14)13-17-6-8-20(31-17)22(30)25-19-7-5-16(23)12-18(19)21(29)24-9-3-4-10-28/h5-8,11-12,28H,3-4,9-10,13H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide?
N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(4-hydroxybutylcarbamoyl)phenyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 164609942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).