N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide

C28H26BrN5O3 — CID 124541152

IUPACN-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCC(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H26BrN5O3/c1-2-16-37-25-14-10-21(11-15-25)28(36)30-18-26(35)32-31-17-22-19-34(24-6-4-3-5-7-24)33-27(22)20-8-12-23(29)13-9-20/h3-15,17,19H,2,16,18H2,1H3,(H,30,36)(H,32,35)/b31-17-
InChIKeyHKANNXRUJXXXAP-LJUMEUDFSA-N
MW560.45 g/mol
LogP4.97
Rot. Bonds10

About N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide

N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide (PubChem CID 124541152) has the molecular formula C28H26BrN5O3 and a molecular weight of 560.45 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
PubChem CID124541152
Molecular FormulaC28H26BrN5O3
Molecular Weight560.45 g/mol
Exact Mass559.12
IUPAC NameN-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCC(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H26BrN5O3/c1-2-16-37-25-14-10-21(11-15-25)28(36)30-18-26(35)32-31-17-22-19-34(24-6-4-3-5-7-24)33-27(22)20-8-12-23(29)13-9-20/h3-15,17,19H,2,16,18H2,1H3,(H,30,36)(H,32,35)/b31-17-
InChIKeyHKANNXRUJXXXAP-LJUMEUDFSA-N
XLogP4.97
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.45
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-methyl-N-[2-oxo-2-[(2Z)-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
CID 6271933
2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
CID 4657815
N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]tetradecanamide
CID 3725202
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6288798
2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4123323
4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 45055061
2-(4-phenylmethoxyphenoxy)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 6309317
3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6249243
4-(benzenesulfonamido)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 5056805
2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4276530
1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
CID 4064501
4-[(4-methylphenyl)sulfonylamino]-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6299602

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
The IUPAC name of N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide (CID 124541152) is N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide.
What is the SMILES notation for N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
The canonical SMILES for N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NCC(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
The InChIKey is HKANNXRUJXXXAP-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H26BrN5O3/c1-2-16-37-25-14-10-21(11-15-25)28(36)30-18-26(35)32-31-17-22-19-34(24-6-4-3-5-7-24)33-27(22)20-8-12-23(29)13-9-20/h3-15,17,19H,2,16,18H2,1H3,(H,30,36)(H,32,35)/b31-17-.
What are the key properties of N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide?
N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide has a molecular weight of 560.45 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide is sourced from PubChem (CID 124541152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).