N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide

C21H22BrN5O3 — CID 55649412

IUPACN'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide
SMILESCC(Oc1cccc(Br)c1)C(=O)NNC(=O)c1cnn(-c2ccccn2)c1C(C)C
InChIInChI=1S/C21H22BrN5O3/c1-13(2)19-17(12-24-27(19)18-9-4-5-10-23-18)21(29)26-25-20(28)14(3)30-16-8-6-7-15(22)11-16/h4-14H,1-3H3,(H,25,28)(H,26,29)
InChIKeyPNCUHUDMQBBXPA-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.38
Rot. Bonds6

About N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide

N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide (PubChem CID 55649412) has the molecular formula C21H22BrN5O3 and a molecular weight of 472.34 g/mol. Its IUPAC name is N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide
PubChem CID55649412
Molecular FormulaC21H22BrN5O3
Molecular Weight472.34 g/mol
Exact Mass471.09
IUPAC NameN'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide
SMILESCC(Oc1cccc(Br)c1)C(=O)NNC(=O)c1cnn(-c2ccccn2)c1C(C)C
InChIInChI=1S/C21H22BrN5O3/c1-13(2)19-17(12-24-27(19)18-9-4-5-10-23-18)21(29)26-25-20(28)14(3)30-16-8-6-7-15(22)11-16/h4-14H,1-3H3,(H,25,28)(H,26,29)
InChIKeyPNCUHUDMQBBXPA-UHFFFAOYSA-N
XLogP3.38
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]carbamate
CID 46429270
N'-[2-(3-bromophenoxy)propanoyl]-2-fluorobenzohydrazide
CID 51161486
N'-(3-phenyl-1H-pyrazole-5-carbonyl)-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide
CID 43070399
N'-(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)quinoline-2-carbohydrazide
CID 46426896
N'-(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)-1H-indole-3-carbohydrazide
CID 43070019
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
N,N-diethyl-3-[[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 43070233
N'-[(2R)-2-(3-bromophenoxy)propanoyl]-2,4-dimethylbenzohydrazide
CID 25485792
5-propan-2-yl-N-[(4-propan-2-yloxyphenyl)methyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 55651429
N-cyclopent-3-en-1-yl-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 126813900
(2R)-2-(3-bromophenoxy)-N'-(2-methylsulfanylacetyl)propanehydrazide
CID 9370776
benzyl 2-[(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]acetate
CID 43069999

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide?
The IUPAC name of N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide (CID 55649412) is N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide is CC(Oc1cccc(Br)c1)C(=O)NNC(=O)c1cnn(-c2ccccn2)c1C(C)C.
What is the InChIKey of N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide?
The InChIKey is PNCUHUDMQBBXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O3/c1-13(2)19-17(12-24-27(19)18-9-4-5-10-23-18)21(29)26-25-20(28)14(3)30-16-8-6-7-15(22)11-16/h4-14H,1-3H3,(H,25,28)(H,26,29).
What are the key properties of N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide?
N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide has a molecular weight of 472.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-bromophenoxy)propanoyl]-5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbohydrazide is sourced from PubChem (CID 55649412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).