N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C25H17FN4O — CID 2041756

IUPACN-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1c2ccccc2cc2ccccc12)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C25H17FN4O/c26-19-11-9-16(10-12-19)23-14-24(29-28-23)25(31)30-27-15-22-20-7-3-1-5-17(20)13-18-6-2-4-8-21(18)22/h1-15H,(H,28,29)(H,30,31)
InChIKeyWLKZMNOPKYDHBI-UHFFFAOYSA-N
MW408.44 g/mol
LogP5.29
Rot. Bonds4

About N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 2041756) has the molecular formula C25H17FN4O and a molecular weight of 408.44 g/mol. Its IUPAC name is N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID2041756
Molecular FormulaC25H17FN4O
Molecular Weight408.44 g/mol
Exact Mass408.14
IUPAC NameN-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1c2ccccc2cc2ccccc12)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C25H17FN4O/c26-19-11-9-16(10-12-19)23-14-24(29-28-23)25(31)30-27-15-22-20-7-3-1-5-17(20)13-18-6-2-4-8-21(18)22/h1-15H,(H,28,29)(H,30,31)
InChIKeyWLKZMNOPKYDHBI-UHFFFAOYSA-N
XLogP5.29
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(anthracen-9-ylmethylideneamino)-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 4046792
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 136700625
3-(4-fluorophenyl)-N-[(2-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4563206
N-[(E)-(4-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6867328
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6890833
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 136890839
N-[(4-fluorophenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 1390076
3-(4-fluorophenyl)-N-(pyridin-4-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 761755
N-[(2-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128539
N-[(E)-(3-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6890964
3-(4-fluorophenyl)-N-[(3-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 761754
N-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 6897161

Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 2041756) is N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is O=C(NN=Cc1c2ccccc2cc2ccccc12)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is WLKZMNOPKYDHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O/c26-19-11-9-16(10-12-19)23-14-24(29-28-23)25(31)30-27-15-22-20-7-3-1-5-17(20)13-18-6-2-4-8-21(18)22/h1-15H,(H,28,29)(H,30,31).
What are the key properties of N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethylideneamino)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 2041756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).