N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide

C23H17BrN4O — CID 6079590

IUPACN-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(Br)cc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1
InChIInChI=1S/C23H17BrN4O/c24-17-9-4-14(5-10-17)13-25-28-23(29)21-12-20(26-27-21)18-11-8-16-7-6-15-2-1-3-19(18)22(15)16/h1-5,8-13H,6-7H2,(H,26,27)(H,28,29)/b25-13-
InChIKeyRVDJQJLPSVRRMV-MXAYSNPKSA-N
MW445.32 g/mol
LogP4.85
Rot. Bonds4

About N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide

N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide (PubChem CID 6079590) has the molecular formula C23H17BrN4O and a molecular weight of 445.32 g/mol. Its IUPAC name is N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
PubChem CID6079590
Molecular FormulaC23H17BrN4O
Molecular Weight445.32 g/mol
Exact Mass444.06
IUPAC NameN-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(Br)cc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1
InChIInChI=1S/C23H17BrN4O/c24-17-9-4-14(5-10-17)13-25-28-23(29)21-12-20(26-27-21)18-11-8-16-7-6-15-2-1-3-19(18)22(15)16/h1-5,8-13H,6-7H2,(H,26,27)(H,28,29)/b25-13-
InChIKeyRVDJQJLPSVRRMV-MXAYSNPKSA-N
XLogP4.85
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.85
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
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6006995
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 3640085
3-(1,2-dihydroacenaphthylen-5-yl)-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3640086
3-(1,2-dihydroacenaphthylen-5-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1H-pyrazole-5-carboxamide
CID 5098672
N-[(4-fluorophenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 1390076
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-[(Z)-1-(4-aminophenyl)ethylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6010292
3-(1,2-dihydroacenaphthylen-5-yl)-N-[1-(3-hydroxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4638228
methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate
CID 6872304
N-[(Z)-1-(2,4-dichlorophenyl)ethylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide
CID 6262458

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide (CID 6079590) is N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide is O=C(N/N=C\c1ccc(Br)cc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1.
What is the InChIKey of N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is RVDJQJLPSVRRMV-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H17BrN4O/c24-17-9-4-14(5-10-17)13-25-28-23(29)21-12-20(26-27-21)18-11-8-16-7-6-15-2-1-3-19(18)22(15)16/h1-5,8-13H,6-7H2,(H,26,27)(H,28,29)/b25-13-.
What are the key properties of N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide?
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 445.32 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromophenyl)methylideneamino]-3-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6079590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).