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

C18H23ClN4O3 — CID 4772799

IUPAC5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCCCN3CCCC3=O)o2)c(C)c1Cl
InChIInChI=1S/C18H23ClN4O3/c1-12-17(19)13(2)23(21-12)11-14-6-7-15(26-14)18(25)20-8-4-10-22-9-3-5-16(22)24/h6-7H,3-5,8-11H2,1-2H3,(H,20,25)
InChIKeyIXVARTMCCNHDAS-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.54
Rot. Bonds7

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

5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide (PubChem CID 4772799) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
PubChem CID4772799
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide
SMILESCc1nn(Cc2ccc(C(=O)NCCCN3CCCC3=O)o2)c(C)c1Cl
InChIInChI=1S/C18H23ClN4O3/c1-12-17(19)13(2)23(21-12)11-14-6-7-15(26-14)18(25)20-8-4-10-22-9-3-5-16(22)24/h6-7H,3-5,8-11H2,1-2H3,(H,20,25)
InChIKeyIXVARTMCCNHDAS-UHFFFAOYSA-N
XLogP2.54
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide (CID 4772799) is 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide is Cc1nn(Cc2ccc(C(=O)NCCCN3CCCC3=O)o2)c(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?
The InChIKey is IXVARTMCCNHDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-12-17(19)13(2)23(21-12)11-14-6-7-15(26-14)18(25)20-8-4-10-22-9-3-5-16(22)24/h6-7H,3-5,8-11H2,1-2H3,(H,20,25).
What are the key properties of 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide?
5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 4772799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).