N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide

C23H16ClFN4O — CID 3640085

IUPACN-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1c(F)cccc1Cl)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1
InChIInChI=1S/C23H16ClFN4O/c24-18-5-2-6-19(25)17(18)12-26-29-23(30)21-11-20(27-28-21)15-10-9-14-8-7-13-3-1-4-16(15)22(13)14/h1-6,9-12H,7-8H2,(H,27,28)(H,29,30)
InChIKeyIWXCIQWHKUFDFI-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.88
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide

N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide (PubChem CID 3640085) has the molecular formula C23H16ClFN4O and a molecular weight of 418.86 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
PubChem CID3640085
Molecular FormulaC23H16ClFN4O
Molecular Weight418.86 g/mol
Exact Mass418.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(NN=Cc1c(F)cccc1Cl)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1
InChIInChI=1S/C23H16ClFN4O/c24-18-5-2-6-19(25)17(18)12-26-29-23(30)21-11-20(27-28-21)15-10-9-14-8-7-13-3-1-4-16(15)22(13)14/h1-6,9-12H,7-8H2,(H,27,28)(H,29,30)
InChIKeyIWXCIQWHKUFDFI-UHFFFAOYSA-N
XLogP4.88
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.88
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'}

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Related Compounds

N-[(Z)-benzylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6023521
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6079590
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6006995
N-[(Z)-1-(2,4-dichlorophenyl)ethylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6262458
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3640086
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6010292
3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide
CID 5098672
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6146813
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6074224
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 5133908
3-(1,2-dihydroacenaphthylen-5-yl)-N-[1-(3-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4638228

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide (CID 3640085) is N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide is O=C(NN=Cc1c(F)cccc1Cl)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is IWXCIQWHKUFDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O/c24-18-5-2-6-19(25)17(18)12-26-29-23(30)21-11-20(27-28-21)15-10-9-14-8-7-13-3-1-4-16(15)22(13)14/h1-6,9-12H,7-8H2,(H,27,28)(H,29,30).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide?
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3640085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).