N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide

C18H22ClN3O2 — CID 98510415

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 98510415) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide
• PubChem CID: 98510415
• Molecular Formula: C18H22ClN3O2
• Molecular Weight: 347.85 g/mol
• Exact Mass: 347.14
• IUPAC Name: N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc(Cn2cc(Cl)cn2)o1)[C@H]1C[C@H]2CC[C@H]1C2
• InChI: InChI=1S/C18H22ClN3O2/c1-11(16-7-12-2-3-13(16)6-12)21-18(23)17-5-4-15(24-17)10-22-9-14(19)8-20-22/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3,(H,21,23)/t11-,12-,13-,16+/m0/s1
• InChIKey: HHAGZAURLSRCMR-WFGGJUAMSA-N
• XLogP: 3.73
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.85
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide?

The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide (CID 98510415) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide is C[C@H](NC(=O)c1ccc(Cn2cc(Cl)cn2)o1)[C@H]1C[C@H]2CC[C@H]1C2.

What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide?

The InChIKey is HHAGZAURLSRCMR-WFGGJUAMSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-11(16-7-12-2-3-13(16)6-12)21-18(23)17-5-4-15(24-17)10-22-9-14(19)8-20-22/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3,(H,21,23)/t11-,12-,13-,16+/m0/s1.

What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide?

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(4-chloropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 98510415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).