methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate

C20H19N5O4 — CID 136754798

IUPACmethyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=NNC(=O)c1cccnc1
InChIInChI=1S/C20H19N5O4/c1-13(22-23-19(27)14-7-6-10-21-12-14)18-16(11-17(26)29-2)24-25(20(18)28)15-8-4-3-5-9-15/h3-10,12,24H,11H2,1-2H3,(H,23,27)
InChIKeyKVQVAUJNAYPJGG-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.43
Rot. Bonds6

About methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate

methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (PubChem CID 136754798) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
PubChem CID136754798
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Namemethyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=NNC(=O)c1cccnc1
InChIInChI=1S/C20H19N5O4/c1-13(22-23-19(27)14-7-6-10-21-12-14)18-16(11-17(26)29-2)24-25(20(18)28)15-8-4-3-5-9-15/h3-10,12,24H,11H2,1-2H3,(H,23,27)
InChIKeyKVQVAUJNAYPJGG-UHFFFAOYSA-N
XLogP1.43
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate with MolForge

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Related Compounds

N-[1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-3-carboxamide
CID 137025164
methyl 2-[4-(N-benzamido-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090280
methyl 2-[4-[N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 137078003
methyl 2-[4-[(E)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687941
N-[(E)-1-(3-oxo-2-phenyl-5-propyl-1H-pyrazol-4-yl)ethylideneamino]pyridine-4-carboxamide
CID 135727924
methyl 2-[4-[(E)-N-[(2,2-diphenylacetyl)amino]-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717809
methyl 2-[2-(1,3-benzothiazol-2-yl)-4-[(E)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728214
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-[(3,4,5-triethoxybenzoyl)amino]carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 137025172
N-[(Z)-[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]pyridine-3-carboxamide
CID 135411755
methyl 2-[4-[N-(2-ethoxy-2-oxoethyl)-C-methylcarbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135643692
methyl 2-[4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135728288
methyl 2-[4-[C-methyl-N-(thiophen-2-ylmethyl)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate
CID 135414952

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate (CID 136754798) is methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=NNC(=O)c1cccnc1.
What is the InChIKey of methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
The InChIKey is KVQVAUJNAYPJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-13(22-23-19(27)14-7-6-10-21-12-14)18-16(11-17(26)29-2)24-25(20(18)28)15-8-4-3-5-9-15/h3-10,12,24H,11H2,1-2H3,(H,23,27).
What are the key properties of methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate?
methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate has a molecular weight of 393.40 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 136754798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).