4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide

C21H25ClN6O3 — CID 19280369

About 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide

4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 19280369) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 19280369
• Molecular Formula: C21H25ClN6O3
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.17
• IUPAC Name: 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: CCn1cc(NC(=O)c2ccn(COc3ccc(Cl)cc3)n2)c(C(=O)NCC(C)C)n1
• InChI: InChI=1S/C21H25ClN6O3/c1-4-27-12-18(19(26-27)21(30)23-11-14(2)3)24-20(29)17-9-10-28(25-17)13-31-16-7-5-15(22)6-8-16/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,30)(H,24,29)
• InChIKey: CUHJULRGBPECRE-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide (CID 19280369) is 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccn(COc3ccc(Cl)cc3)n2)c(C(=O)NCC(C)C)n1.

What is the InChIKey of 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide?

The InChIKey is CUHJULRGBPECRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-4-27-12-18(19(26-27)21(30)23-11-14(2)3)24-20(29)17-9-10-28(25-17)13-31-16-7-5-15(22)6-8-16/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,30)(H,24,29).

What are the key properties of 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide?

4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19280369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).