1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene

C25H41FN6O2 — CID 162380635

IUPAC1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene
SMILESC#Cc1nn(C2CN(C(=O)/C=C/CN(C)C)C2)c(NC)c1C(N)=O.C=C(C)C(=C)F.CC.CC
InChIInChI=1S/C16H22N6O2.C5H7F.2C2H6/c1-5-12-14(15(17)24)16(18-2)22(19-12)11-9-21(10-11)13(23)7-6-8-20(3)4;1-4(2)5(3)6;2*1-2/h1,6-7,11,18H,8-10H2,2-4H3,(H2,17,24);1,3H2,2H3;2*1-2H3/b7-6+;;;
InChIKeyBYDWRNSTWVHAEZ-ZMVRRDJGSA-N
MW476.64 g/mol
LogP3.60
Rot. Bonds7

About 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene

1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene (PubChem CID 162380635) has the molecular formula C25H41FN6O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene
PubChem CID162380635
Molecular FormulaC25H41FN6O2
Molecular Weight476.64 g/mol
Exact Mass476.33
IUPAC Name1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene
SMILESC#Cc1nn(C2CN(C(=O)/C=C/CN(C)C)C2)c(NC)c1C(N)=O.C=C(C)C(=C)F.CC.CC
InChIInChI=1S/C16H22N6O2.C5H7F.2C2H6/c1-5-12-14(15(17)24)16(18-2)22(19-12)11-9-21(10-11)13(23)7-6-8-20(3)4;1-4(2)5(3)6;2*1-2/h1,6-7,11,18H,8-10H2,2-4H3,(H2,17,24);1,3H2,2H3;2*1-2H3/b7-6+;;;
InChIKeyBYDWRNSTWVHAEZ-ZMVRRDJGSA-N
XLogP3.60
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene?
The IUPAC name of 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene (CID 162380635) is 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene.
What is the SMILES notation for 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene?
The canonical SMILES for 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene is C#Cc1nn(C2CN(C(=O)/C=C/CN(C)C)C2)c(NC)c1C(N)=O.C=C(C)C(=C)F.CC.CC.
What is the InChIKey of 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene?
The InChIKey is BYDWRNSTWVHAEZ-ZMVRRDJGSA-N. The full InChI is InChI=1S/C16H22N6O2.C5H7F.2C2H6/c1-5-12-14(15(17)24)16(18-2)22(19-12)11-9-21(10-11)13(23)7-6-8-20(3)4;1-4(2)5(3)6;2*1-2/h1,6-7,11,18H,8-10H2,2-4H3,(H2,17,24);1,3H2,2H3;2*1-2H3/b7-6+;;;.
What are the key properties of 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene?
1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene has a molecular weight of 476.64 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide;ethane;2-fluoro-3-methylbuta-1,3-diene is sourced from PubChem (CID 162380635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).