N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C23H16N4OS — CID 2321358

IUPACN-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(NN=Cc1c2ccccc2cc2ccccc12)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C23H16N4OS/c28-23(21-13-20(25-26-21)22-10-5-11-29-22)27-24-14-19-17-8-3-1-6-15(17)12-16-7-2-4-9-18(16)19/h1-14H,(H,25,26)(H,27,28)
InChIKeyGRDIOGDKROIAPQ-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.21
Rot. Bonds4

About N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 2321358) has the molecular formula C23H16N4OS and a molecular weight of 396.48 g/mol. Its IUPAC name is N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID2321358
Molecular FormulaC23H16N4OS
Molecular Weight396.48 g/mol
Exact Mass396.10
IUPAC NameN-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(NN=Cc1c2ccccc2cc2ccccc12)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C23H16N4OS/c28-23(21-13-20(25-26-21)22-10-5-11-29-22)27-24-14-19-17-8-3-1-6-15(17)12-16-7-2-4-9-18(16)19/h1-14H,(H,25,26)(H,27,28)
InChIKeyGRDIOGDKROIAPQ-UHFFFAOYSA-N
XLogP5.21
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-(naphthalen-1-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 696745
N-[(Z)-naphthalen-1-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5395131
N-[(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 696541
N-[(Z)-anthracen-9-ylmethylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5404758
N-[(Z)-pyridin-2-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5402476
N-[(E)-pyridin-2-ylmethylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 6888654
5-thiophen-2-yl-N-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 3385609
N-[(3-hydroxyphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 2048137
4-[[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
CID 761739
5-(5-bromothiophen-2-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128671
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 5402665
N-[(4-methylsulfanylphenyl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 761333

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 2321358) is N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is O=C(NN=Cc1c2ccccc2cc2ccccc12)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is GRDIOGDKROIAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4OS/c28-23(21-13-20(25-26-21)22-10-5-11-29-22)27-24-14-19-17-8-3-1-6-15(17)12-16-7-2-4-9-18(16)19/h1-14H,(H,25,26)(H,27,28).
What are the key properties of N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 396.48 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethylideneamino)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 2321358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).