amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate

C21H18ClF2N5O2 — CID 70222740

IUPACamino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate
SMILESC=C(C)/N=C(\ON)c1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1
InChIInChI=1S/C21H18ClF2N5O2/c1-12(2)26-21(31-25)13-6-7-15(22)14(10-13)11-29-9-8-18(28-29)27-20(30)19-16(23)4-3-5-17(19)24/h3-10H,1,11,25H2,2H3,(H,27,28,30)/b26-21-
InChIKeyMNYVGAPOVFIGLJ-QLYXXIJNSA-N
MW445.86 g/mol
LogP4.29
Rot. Bonds6

About amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate

amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate (PubChem CID 70222740) has the molecular formula C21H18ClF2N5O2 and a molecular weight of 445.86 g/mol. Its IUPAC name is amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate.

Molecular Properties

Compound Nameamino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate
PubChem CID70222740
Molecular FormulaC21H18ClF2N5O2
Molecular Weight445.86 g/mol
Exact Mass445.11
IUPAC Nameamino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate
SMILESC=C(C)/N=C(\ON)c1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1
InChIInChI=1S/C21H18ClF2N5O2/c1-12(2)26-21(31-25)13-6-7-15(22)14(10-13)11-29-9-8-18(28-29)27-20(30)19-16(23)4-3-5-17(19)24/h3-10H,1,11,25H2,2H3,(H,27,28,30)/b26-21-
InChIKeyMNYVGAPOVFIGLJ-QLYXXIJNSA-N
XLogP4.29
TPSA94.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dichlorobenzyl)-1H-pyrazol-3-yl]-4-fluorobenzamide
CID 5302806
ethyl 4-({[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]carbamoyl}amino)benzoate
CID 2209358
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 3713523
N-[4-chloro-1-(3-fluorobenzyl)-1H-pyrazol-3-yl]-3-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 4865220
N-{1-[(2,4-Dichlorophenyl)methyl]-1H-pyrazol-3-yl}-2,6-difluorobenzamide
CID 46947566
2-chloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide
CID 46947745
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide
CID 46947750
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-fluorobenzamide
CID 59547894
N-{1-[(2-Chloro-6-hydroxyphenyl)methyl]-1H-pyrazol-3-yl}-2,6-difluorobenzamide
CID 59547909
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-difluorobenzamide
CID 59547922
Methyl 4-chloro-3-[(3-{[(2,6-difluorophenyl)carbonyl]amino}-1H-pyrazol-1-yl)methyl]benzoate
CID 59547941
N-{1-[(2-Chloro-4-hydroxyphenyl)methyl]-1H-pyrazol-3-yl}-2,6-difluorobenzamide
CID 59547950

Frequently Asked Questions

What is the IUPAC name of amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate?
The IUPAC name of amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate (CID 70222740) is amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate.
What is the SMILES notation for amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate?
The canonical SMILES for amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate is C=C(C)/N=C(\ON)c1ccc(Cl)c(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c1.
What is the InChIKey of amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate?
The InChIKey is MNYVGAPOVFIGLJ-QLYXXIJNSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2/c1-12(2)26-21(31-25)13-6-7-15(22)14(10-13)11-29-9-8-18(28-29)27-20(30)19-16(23)4-3-5-17(19)24/h3-10H,1,11,25H2,2H3,(H,27,28,30)/b26-21-.
What are the key properties of amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate?
amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate has a molecular weight of 445.86 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-chloro-3-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-N-prop-1-en-2-ylbenzenecarboximidate is sourced from PubChem (CID 70222740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).