2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H16ClF2N7O2 — CID 167113824

About 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167113824) has the molecular formula C18H16ClF2N7O2 and a molecular weight of 435.82 g/mol. Its IUPAC name is 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167113824
• Molecular Formula: C18H16ClF2N7O2
• Molecular Weight: 435.82 g/mol
• Exact Mass: 435.10
• IUPAC Name: 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C/C=C(NC(=O)c1c(N)nn2cccnc12)\C(=N/N)c1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C18H16ClF2N7O2/c1-2-11(14(26-23)10-8-9(19)4-5-12(10)30-18(20)21)25-17(29)13-15(22)27-28-7-3-6-24-16(13)28/h2-8,18H,23H2,1H3,(H2,22,27)(H,25,29)/b11-2+,26-14-
• InChIKey: WKYQTDDWHVUFPM-OVPRLKIGSA-N
• XLogP: 2.56
• TPSA: 132.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.82
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167113824) is 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C/C=C(NC(=O)c1c(N)nn2cccnc12)\C(=N/N)c1cc(Cl)ccc1OC(F)F.

What is the InChIKey of 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WKYQTDDWHVUFPM-OVPRLKIGSA-N. The full InChI is InChI=1S/C18H16ClF2N7O2/c1-2-11(14(26-23)10-8-9(19)4-5-12(10)30-18(20)21)25-17(29)13-15(22)27-28-7-3-6-24-16(13)28/h2-8,18H,23H2,1H3,(H2,22,27)(H,25,29)/b11-2+,26-14-.

What are the key properties of 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 435.82 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(E,1Z)-1-[5-chloro-2-(difluoromethoxy)phenyl]-1-hydrazinylidenebut-2-en-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167113824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).