(E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

C21H27N3O2 — CID 31797817

About (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 31797817) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 31797817
• Molecular Formula: C21H27N3O2
• Molecular Weight: 353.47 g/mol
• Exact Mass: 353.21
• IUPAC Name: (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NCCCOCC1CC1
• InChI: InChI=1S/C21H27N3O2/c1-16-20(17(2)24(23-16)19-7-4-3-5-8-19)11-12-21(25)22-13-6-14-26-15-18-9-10-18/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3,(H,22,25)/b12-11+
• InChIKey: VUPWBGZISJQJIU-VAWYXSNFSA-N
• XLogP: 3.44
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.47
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (CID 31797817) is (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NCCCOCC1CC1.

What is the InChIKey of (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?

The InChIKey is VUPWBGZISJQJIU-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-16-20(17(2)24(23-16)19-7-4-3-5-8-19)11-12-21(25)22-13-6-14-26-15-18-9-10-18/h3-5,7-8,11-12,18H,6,9-10,13-15H2,1-2H3,(H,22,25)/b12-11+.

What are the key properties of (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?

(E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 353.47 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 31797817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).