N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide

C21H19N5O4 — CID 6089356

IUPACN-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccnn2C)cc1
InChIInChI=1S/C21H19N5O4/c1-13(24-25-20(27)15-5-8-18-19(11-15)30-12-29-18)14-3-6-16(7-4-14)23-21(28)17-9-10-22-26(17)2/h3-11H,12H2,1-2H3,(H,23,28)(H,25,27)/b24-13-
InChIKeyKARFCGLRYJQWIJ-CFRMEGHHSA-N
MW405.41 g/mol
LogP2.56
Rot. Bonds5

About N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide

N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide (PubChem CID 6089356) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
PubChem CID6089356
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccnn2C)cc1
InChIInChI=1S/C21H19N5O4/c1-13(24-25-20(27)15-5-8-18-19(11-15)30-12-29-18)14-3-6-16(7-4-14)23-21(28)17-9-10-22-26(17)2/h3-11H,12H2,1-2H3,(H,23,28)(H,25,27)/b24-13-
InChIKeyKARFCGLRYJQWIJ-CFRMEGHHSA-N
XLogP2.56
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.56
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'}

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Related Compounds

N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
CID 3442200
N-(1,3-benzodioxol-5-yl)-2-methylpyrazole-3-carboxamide
CID 6470985
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
methyl N-[1-[4-[(2-methylpyrazole-3-carbonyl)amino]phenyl]ethylideneamino]carbamate
CID 3468534
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[4-[(E)-N-(furan-2-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide
CID 40565634
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
2-methyl-N-[(E)-1-pyridin-4-ylethylideneamino]pyrazole-3-carboxamide
CID 45133713
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6255410
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide (CID 6089356) is N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide is C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccnn2C)cc1.
What is the InChIKey of N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is KARFCGLRYJQWIJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-13(24-25-20(27)15-5-8-18-19(11-15)30-12-29-18)14-3-6-16(7-4-14)23-21(28)17-9-10-22-26(17)2/h3-11H,12H2,1-2H3,(H,23,28)(H,25,27)/b24-13-.
What are the key properties of N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide?
N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 6089356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).