N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C19H16N4O3 — CID 8974554

IUPACN-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1cnn(Cc2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N4O3/c24-19(16-6-7-17-18(8-16)26-13-25-17)22-20-9-15-10-21-23(12-15)11-14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,22,24)/b20-9-
InChIKeySHTPKIXCYJRYHK-UKWGHVSLSA-N
MW348.36 g/mol
LogP2.42
Rot. Bonds5

About N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 8974554) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID8974554
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC NameN-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1cnn(Cc2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N4O3/c24-19(16-6-7-17-18(8-16)26-13-25-17)22-20-9-15-10-21-23(12-15)11-14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,22,24)/b20-9-
InChIKeySHTPKIXCYJRYHK-UKWGHVSLSA-N
XLogP2.42
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
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

N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 8974541
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 8979934
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6910519
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
CID 8981663
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 8981368
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2654622
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-2-methylbenzamide
CID 8982077
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 8974554) is N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C\c1cnn(Cc2ccccc2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SHTPKIXCYJRYHK-UKWGHVSLSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-19(16-6-7-17-18(8-16)26-13-25-17)22-20-9-15-10-21-23(12-15)11-14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,22,24)/b20-9-.
What are the key properties of N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 8974554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).