N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide

C23H25F2N5O3 — CID 155673625

About N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide (PubChem CID 155673625) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 155673625
• Molecular Formula: C23H25F2N5O3
• Molecular Weight: 457.48 g/mol
• Exact Mass: 457.19
• IUPAC Name: N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cnn(C)c1-c1n[nH]c2c1CCCC(c1c(F)c(OC)cc(OC)c1F)C2
• InChI: InChI=1S/C23H25F2N5O3/c1-5-18(31)27-15-11-26-30(2)23(15)22-13-8-6-7-12(9-14(13)28-29-22)19-20(24)16(32-3)10-17(33-4)21(19)25/h5,10-12H,1,6-9H2,2-4H3,(H,27,31)(H,28,29)
• InChIKey: NBNGQRQIHUFDOP-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.48
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide (CID 155673625) is N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide is C=CC(=O)Nc1cnn(C)c1-c1n[nH]c2c1CCCC(c1c(F)c(OC)cc(OC)c1F)C2.

What is the InChIKey of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide?

The InChIKey is NBNGQRQIHUFDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-5-18(31)27-15-11-26-30(2)23(15)22-13-8-6-7-12(9-14(13)28-29-22)19-20(24)16(32-3)10-17(33-4)21(19)25/h5,10-12H,1,6-9H2,2-4H3,(H,27,31)(H,28,29).

What are the key properties of N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide?

N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide has a molecular weight of 457.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-(2,6-difluoro-3,5-dimethoxyphenyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-1-methylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 155673625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).