3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide

C17H13N5O3 — CID 829528

IUPAC3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C17H13N5O3/c23-17(22-19-9-11-2-1-5-18-8-11)14-7-13(20-21-14)12-3-4-15-16(6-12)25-10-24-15/h1-9H,10H2,(H,20,21)(H,22,23)
InChIKeyJSDDIFGGASGVBC-UHFFFAOYSA-N
MW335.32 g/mol
LogP1.96
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide (PubChem CID 829528) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
PubChem CID829528
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C17H13N5O3/c23-17(22-19-9-11-2-1-5-18-8-11)14-7-13(20-21-14)12-3-4-15-16(6-12)25-10-24-15/h1-9H,10H2,(H,20,21)(H,22,23)
InChIKeyJSDDIFGGASGVBC-UHFFFAOYSA-N
XLogP1.96
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(4-phenylphenyl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 1128550
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]pyridine-3-carboxamide
CID 6898640
3-(4-fluorophenyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 761755
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(E)-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)methylideneamino]pyridine-3-carboxamide
CID 133179477
2-N,5-N-bis(pyridin-3-ylmethylideneamino)furan-2,5-dicarboxamide
CID 4674781
3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6888214
3-(4-fluorophenyl)-N-[(3-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 761754
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide (CID 829528) is 3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide is O=C(NN=Cc1cccnc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
The InChIKey is JSDDIFGGASGVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3/c23-17(22-19-9-11-2-1-5-18-8-11)14-7-13(20-21-14)12-3-4-15-16(6-12)25-10-24-15/h1-9H,10H2,(H,20,21)(H,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide has a molecular weight of 335.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethylideneamino)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 829528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).