4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide

C18H21ClN6O3 — CID 19570506

About 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide

4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 19570506) has the molecular formula C18H21ClN6O3 and a molecular weight of 404.86 g/mol. Its IUPAC name is 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 19570506
• Molecular Formula: C18H21ClN6O3
• Molecular Weight: 404.86 g/mol
• Exact Mass: 404.14
• IUPAC Name: 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
• SMILES: CCn1cc(NC(=O)C(C)Cn2cc(Cl)cn2)c(C(=O)NCc2ccco2)n1
• InChI: InChI=1S/C18H21ClN6O3/c1-3-24-11-15(16(23-24)18(27)20-8-14-5-4-6-28-14)22-17(26)12(2)9-25-10-13(19)7-21-25/h4-7,10-12H,3,8-9H2,1-2H3,(H,20,27)(H,22,26)
• InChIKey: AQEBFBRTMWMGPR-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.86
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (CID 19570506) is 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The canonical SMILES for 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is CCn1cc(NC(=O)C(C)Cn2cc(Cl)cn2)c(C(=O)NCc2ccco2)n1.

What is the InChIKey of 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The InChIKey is AQEBFBRTMWMGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6O3/c1-3-24-11-15(16(23-24)18(27)20-8-14-5-4-6-28-14)22-17(26)12(2)9-25-10-13(19)7-21-25/h4-7,10-12H,3,8-9H2,1-2H3,(H,20,27)(H,22,26).

What are the key properties of 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 404.86 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(4-chloropyrazol-1-yl)-2-methylpropanoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19570506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).