2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide

C32H30ClN3O4 — CID 158322364

About 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide

2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide (PubChem CID 158322364) has the molecular formula C32H30ClN3O4 and a molecular weight of 556.06 g/mol. Its IUPAC name is 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide
• PubChem CID: 158322364
• Molecular Formula: C32H30ClN3O4
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.19
• IUPAC Name: 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide
• SMILES: CC1=NN(c2cccc(C(=O)CCC3CC3)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)NCC3CC3)c2)o1
• InChI: InChI=1S/C32H30ClN3O4/c1-19-26(32(39)36(35-19)24-4-2-3-22(15-24)29(37)13-9-20-5-6-20)17-25-11-14-30(40-25)23-10-12-28(33)27(16-23)31(38)34-18-21-7-8-21/h2-4,10-12,14-17,20-21H,5-9,13,18H2,1H3,(H,34,38)/b26-17-
• InChIKey: GOZTYNHYUVZPQZ-ONUIUJJFSA-N
• XLogP: 6.92
• TPSA: 91.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide (CID 158322364) is 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide is CC1=NN(c2cccc(C(=O)CCC3CC3)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)NCC3CC3)c2)o1.

What is the InChIKey of 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide?

The InChIKey is GOZTYNHYUVZPQZ-ONUIUJJFSA-N. The full InChI is InChI=1S/C32H30ClN3O4/c1-19-26(32(39)36(35-19)24-4-2-3-22(15-24)29(37)13-9-20-5-6-20)17-25-11-14-30(40-25)23-10-12-28(33)27(16-23)31(38)34-18-21-7-8-21/h2-4,10-12,14-17,20-21H,5-9,13,18H2,1H3,(H,34,38)/b26-17-.

What are the key properties of 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide?

2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide has a molecular weight of 556.06 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(cyclopropylmethyl)-5-[5-[(Z)-[1-[3-(3-cyclopropylpropanoyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 158322364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).