N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide

C19H17BrN4O2 — CID 5450220

IUPACN-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)N/N=C\c3ccc(Br)cc3)[nH]n2)cc1
InChIInChI=1S/C19H17BrN4O2/c1-2-26-16-9-5-14(6-10-16)17-11-18(23-22-17)19(25)24-21-12-13-3-7-15(20)8-4-13/h3-12H,2H2,1H3,(H,22,23)(H,24,25)/b21-12-
InChIKeyNLHZEMMHLRVDHR-MTJSOVHGSA-N
MW413.28 g/mol
LogP4.00
Rot. Bonds6

About N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 5450220) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID5450220
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC NameN-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)N/N=C\c3ccc(Br)cc3)[nH]n2)cc1
InChIInChI=1S/C19H17BrN4O2/c1-2-26-16-9-5-14(6-10-16)17-11-18(23-22-17)19(25)24-21-12-13-3-7-15(20)8-4-13/h3-12H,2H2,1H3,(H,22,23)(H,24,25)/b21-12-
InChIKeyNLHZEMMHLRVDHR-MTJSOVHGSA-N
XLogP4.00
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.00
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'}

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Related Compounds

N-[(4-ethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128451
3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5076714
N-[(E)-(4-butoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888957
methyl 4-[(E)-[[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5342768
3-(4-bromophenyl)-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1184999
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6881094
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135547249
3-(2-ethoxyphenyl)-N-[(E)-(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6880808
3-(4-bromophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 6888214
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-pentoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6877912
3-(2-chlorophenyl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128475
3-(4-bromophenyl)-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135648502

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 5450220) is N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide is CCOc1ccc(-c2cc(C(=O)N/N=C\c3ccc(Br)cc3)[nH]n2)cc1.
What is the InChIKey of N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is NLHZEMMHLRVDHR-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-2-26-16-9-5-14(6-10-16)17-11-18(23-22-17)19(25)24-21-12-13-3-7-15(20)8-4-13/h3-12H,2H2,1H3,(H,22,23)(H,24,25)/b21-12-.
What are the key properties of N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 413.28 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5450220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).