acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate

C33H45F2N7O3 — CID 145228916

IUPACacetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate
SMILESC#C.C=CN/C(=N/CCc1nn(-c2ccccc2)c(NC)c1C)OC.CCCCN1C[C@@H](NC=O)CO1.Fc1ccccc1F
InChIInChI=1S/C17H23N5O.C8H16N2O2.C6H4F2.C2H2/c1-5-19-17(23-4)20-12-11-15-13(2)16(18-3)22(21-15)14-9-7-6-8-10-14;1-2-3-4-10-5-8(6-12-10)9-7-11;7-5-3-1-2-4-6(5)8;1-2/h5-10,18H,1,11-12H2,2-4H3,(H,19,20);7-8H,2-6H2,1H3,(H,9,11);1-4H;1-2H/t;8-;;/m.1../s1
InChIKeyBVCGBCNPDXHDHJ-PAOXCXRUSA-N
MW625.77 g/mol
LogP4.86
Rot. Bonds11

About acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate

acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate (PubChem CID 145228916) has the molecular formula C33H45F2N7O3 and a molecular weight of 625.77 g/mol. Its IUPAC name is acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate.

Molecular Properties

Compound Nameacetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate
PubChem CID145228916
Molecular FormulaC33H45F2N7O3
Molecular Weight625.77 g/mol
Exact Mass625.36
IUPAC Nameacetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate
SMILESC#C.C=CN/C(=N/CCc1nn(-c2ccccc2)c(NC)c1C)OC.CCCCN1C[C@@H](NC=O)CO1.Fc1ccccc1F
InChIInChI=1S/C17H23N5O.C8H16N2O2.C6H4F2.C2H2/c1-5-19-17(23-4)20-12-11-15-13(2)16(18-3)22(21-15)14-9-7-6-8-10-14;1-2-3-4-10-5-8(6-12-10)9-7-11;7-5-3-1-2-4-6(5)8;1-2/h5-10,18H,1,11-12H2,2-4H3,(H,19,20);7-8H,2-6H2,1H3,(H,9,11);1-4H;1-2H/t;8-;;/m.1../s1
InChIKeyBVCGBCNPDXHDHJ-PAOXCXRUSA-N
XLogP4.86
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate with MolForge

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Related Compounds

acetylene;1,2-difluorobenzene;5-[(dimethylamino)methyl]-N,4-dimethyl-2-phenylpyrazol-3-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide
CID 145229048
acetylene;1,2-difluorobenzene;N,4-dimethyl-3-(1-methylazetidin-3-yl)oxy-1-phenylpyrazol-5-amine;N-[2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide
CID 145228802
acetylene;1,2-difluorobenzene;3-(2-methoxy-1,4-dihydropyrimidin-5-yl)-N,4-dimethyl-1-phenylpyrazol-5-amine;N-[(4R)-2-propyl-1,2-oxazolidin-4-yl]formamide
CID 145228569
acetylene;1,2-difluorobenzene;N-[(4R)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]formamide;methoxymethane;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]pyridine-2-carbaldehyde
CID 145228628
acetylene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;1-ethyl-4-fluorobenzene;N-[1-(2-methoxyethyl)pyrrolidin-3-yl]formamide
CID 142337312
acetylene;benzene;N,4-dimethyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-amine;N-[(4R)-1,3-dioxolan-4-yl]formamide;ethane;methoxyethane
CID 145228676
(4R)-N-ethenyl-2-(2-methoxyethyl)-1,2-oxazolidin-4-amine;2-fluoropyridine;2-[[3-methanimidoyl-5-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]-2-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 145228870
1-[(4R)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 145229098
(Z)-1-N-[(4R)-2-ethyl-1,2-oxazolidin-4-yl]-1-N'-[4-methyl-5-[(1-methylpiperidin-4-yl)methyl]-2-phenylpyrazol-3-yl]but-1-ene-1,1-diamine
CID 134567806
4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal
CID 145228971
1-[3-(3-acetylphenyl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
CID 134567837
anisole;N-[5-(2-hydroxypropyl)-4-methyl-2-phenylpyrazol-3-yl]formamide
CID 144628735

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate?
The IUPAC name of acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate (CID 145228916) is acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate.
What is the SMILES notation for acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate?
The canonical SMILES for acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate is C#C.C=CN/C(=N/CCc1nn(-c2ccccc2)c(NC)c1C)OC.CCCCN1C[C@@H](NC=O)CO1.Fc1ccccc1F.
What is the InChIKey of acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate?
The InChIKey is BVCGBCNPDXHDHJ-PAOXCXRUSA-N. The full InChI is InChI=1S/C17H23N5O.C8H16N2O2.C6H4F2.C2H2/c1-5-19-17(23-4)20-12-11-15-13(2)16(18-3)22(21-15)14-9-7-6-8-10-14;1-2-3-4-10-5-8(6-12-10)9-7-11;7-5-3-1-2-4-6(5)8;1-2/h5-10,18H,1,11-12H2,2-4H3,(H,19,20);7-8H,2-6H2,1H3,(H,9,11);1-4H;1-2H/t;8-;;/m.1../s1.
What are the key properties of acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate?
acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate has a molecular weight of 625.77 g/mol, XLogP of 4.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[(4R)-2-butyl-1,2-oxazolidin-4-yl]formamide;1,2-difluorobenzene;methyl N-ethenyl-N'-[2-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]ethyl]carbamimidate is sourced from PubChem (CID 145228916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).